EcoDrugPlus


Synonyms	Milciclib maleate PHA-848125AC Pha-848125ac
Status
Molecule Category	Mixture
UNII	82W826FL6S

Synonyms

Milciclib maleate

PHA-848125AC

Pha-848125ac

Status

Molecule Category

Mixture

UNII

82W826FL6S


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70


InChI Key	DGVCEXQFNYYRQI-BTJKTKAUSA-N
Smiles	CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc1-2.O=C(O)/C=C\C(=O)O
InChI	InChI=1S/C25H32N8O.C4H4O4/c1-25(2)14-16-15-27-24(29-20(16)22-19(25)21(23(34)26-3)30-32(22)5)28-17-6-8-18(9-7-17)33-12-10-31(4)11-13-33;5-3(6)1-2-4(7)8/h6-9,15H,10-14H2,1-5H3,(H,26,34)(H,27,28,29);1-2H,(H,5,6)(H,7,8)/b;2-1-

InChI Key

DGVCEXQFNYYRQI-BTJKTKAUSA-N

Smiles

CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc1-2.O=C(O)/C=C\C(=O)O

InChI

InChI=1S/C25H32N8O.C4H4O4/c1-25(2)14-16-15-27-24(29-20(16)22-19(25)21(23(34)26-3)30-32(22)5)28-17-6-8-18(9-7-17)33-12-10-31(4)11-13-33;5-3(6)1-2-4(7)8/h6-9,15H,10-14H2,1-5H3,(H,26,34)(H,27,28,29);1-2H,(H,5,6)(H,7,8)/b;2-1-

Property Name	Value
Molecular Formula	C29H36N8O5
Molecular Weight	576.66
AlogP	2.57
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	91.21
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C29H36N8O5

Molecular Weight

576.66

AlogP

2.57

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

91.21

Molecular species

NEUTRAL

Aromatic Rings

3.0

Heavy Atoms

34.0

Resources	Reference
ChEMBL	CHEMBL4297668
FDA SRS	82W826FL6S
PubChem	46937352

Resources

Reference

ChEMBL

CHEMBL4297668

FDA SRS

82W826FL6S

PubChem

46937352


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

MILCICLIB MALEATE

Structure

Physicochemical Descriptors

Cross References