EcoDrugPlus


Synonyms	Pf-06815345
Status
Molecule Category	UNKNOWN
UNII	4H9X9HO87K

Synonyms

Pf-06815345

Status

Molecule Category

UNKNOWN

UNII

4H9X9HO87K


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


InChI Key	QTBYVAZRKWOIDU-FUHWJXTLSA-N
Smiles	CCOC(=O)O[C@@H](C)n1nnnc1-c1c(-c2ccc(C(=O)N(c3ncccc3Cl)[C@@H]3CCCNC3)cc2F)cnn1C
InChI	InChI=1S/C27H29ClFN9O4/c1-4-41-27(40)42-16(2)38-25(33-34-35-38)23-20(15-32-36(23)3)19-10-9-17(13-22(19)29)26(39)37(18-7-5-11-30-14-18)24-21(28)8-6-12-31-24/h6,8-10,12-13,15-16,18,30H,4-5,7,11,14H2,1-3H3/t16-,18+/m0/s1

InChI Key

QTBYVAZRKWOIDU-FUHWJXTLSA-N

Smiles

CCOC(=O)O[C@@H](C)n1nnnc1-c1c(-c2ccc(C(=O)N(c3ncccc3Cl)[C@@H]3CCCNC3)cc2F)cnn1C

InChI

InChI=1S/C27H29ClFN9O4/c1-4-41-27(40)42-16(2)38-25(33-34-35-38)23-20(15-32-36(23)3)19-10-9-17(13-22(19)29)26(39)37(18-7-5-11-30-14-18)24-21(28)8-6-12-31-24/h6,8-10,12-13,15-16,18,30H,4-5,7,11,14H2,1-3H3/t16-,18+/m0/s1

Property Name	Value
Molecular Formula	C27H29ClFN9O4
Molecular Weight	598.04
AlogP	4.02
Hydrogen Bond Acceptor	12.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	8.0
Polar Surface Area	142.18
Molecular species	BASE
Aromatic Rings	4.0
Heavy Atoms	42.0

Property Name

Value

Molecular Formula

C27H29ClFN9O4

Molecular Weight

598.04

AlogP

4.02

Hydrogen Bond Acceptor

12.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

8.0

Polar Surface Area

142.18

Molecular species

BASE

Aromatic Rings

4.0

Heavy Atoms

42.0

Resources	Reference
ChEMBL	CHEMBL4227721
DrugBank	DB14862
FDA SRS	4H9X9HO87K
PubChem	121276853
SureChEMBL	SCHEMBL17679145

Resources

Reference

ChEMBL

DrugBank

FDA SRS

PubChem

SureChEMBL


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).

PF-06815345

Structure

Physicochemical Descriptors

Cross References