EcoDrugPlus


Synonyms	G-tpp Gamitrinib Gamitrinib tpp
Status
Molecule Category	Free-form
UNII	M6LC47TUG3

Synonyms

G-tpp

Gamitrinib

Gamitrinib tpp

Status

Molecule Category

Free-form

UNII

M6LC47TUG3


InChI Key	PMARJMMYAAMURY-FATWHCHZSA-O
Smiles	CO[C@H]1C[C@H](C)CC2=C(NCCCCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)C(=O)C=C(NC(=O)/C(C)=C/C=C\[C@H](OC)C[C@@H](OC(N)=O)/C(C)=C/[C@H](C)[C@H]1O)C2=O
InChI	InChI=1S/C53H66N3O8P/c1-36-31-44-49(55-29-18-7-8-19-30-65(41-23-12-9-13-24-41,42-25-14-10-15-26-42)43-27-16-11-17-28-43)46(57)35-45(51(44)59)56-52(60)37(2)21-20-22-40(62-5)34-47(64-53(54)61)38(3)33-39(4)50(58)48(32-36)63-6/h9-17,20-28,33,35-36,39-40,47-48,50,58H,7-8,18-19,29-32,34H2,1-6H3,(H3-,54,55,56,57,59,60,61)/p+1/b22-20-,37-21+,38-33+/t36-,39+,40+,47-,48+,50-/m1/s1

InChI Key

PMARJMMYAAMURY-FATWHCHZSA-O

Smiles

CO[C@H]1C[C@H](C)CC2=C(NCCCCCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)C(=O)C=C(NC(=O)/C(C)=C/C=C\[C@H](OC)C[C@@H](OC(N)=O)/C(C)=C/[C@H](C)[C@H]1O)C2=O

InChI

InChI=1S/C53H66N3O8P/c1-36-31-44-49(55-29-18-7-8-19-30-65(41-23-12-9-13-24-41,42-25-14-10-15-26-42)43-27-16-11-17-28-43)46(57)35-45(51(44)59)56-52(60)37(2)21-20-22-40(62-5)34-47(64-53(54)61)38(3)33-39(4)50(58)48(32-36)63-6/h9-17,20-28,33,35-36,39-40,47-48,50,58H,7-8,18-19,29-32,34H2,1-6H3,(H3-,54,55,56,57,59,60,61)/p+1/b22-20-,37-21+,38-33+/t36-,39+,40+,47-,48+,50-/m1/s1

Property Name	Value
Molecular Formula	C53H67N3O8P+
Molecular Weight	905.11
AlogP	7.3
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	14.0
Polar Surface Area	166.28
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	65.0

Property Name

Value

Molecular Formula

C53H67N3O8P+

Molecular Weight

905.11

AlogP

7.3

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

14.0

Polar Surface Area

166.28

Molecular species

NEUTRAL

Aromatic Rings

3.0

Heavy Atoms

65.0

Resources	Reference
CAS NUMBER	1131626-46-4
ChEMBL	CHEMBL4646511
FDA SRS	M6LC47TUG3

Resources

Reference

CAS NUMBER

1131626-46-4

ChEMBL

CHEMBL4646511

FDA SRS

M6LC47TUG3

EcoDrug+ was developed under the PREMIER 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 EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 27^th July 2026

GAMITRINIB

Structure

Physicochemical Descriptors

Cross References