Details of the Drug

General Information of Drug (ID: DMH1DYU)

Drug Name

MSC1936369B

Synonyms

Pimasertib; 1236699-92-5; AS703026; AS-703026; Pimasertib (AS-703026); MSC1936369B; UNII-6ON9RK82AL; AS 703026; (S)-N-(2,3-dihydroxypropyl)-3-(2-fluoro-4-iodophenylamino)isonicotinamide; 6ON9RK82AL; N-[(2S)-2,3-Dihydroxypropyl]-3-[(2-fluoro-4-iodophenyl)amino]-4-pyridinecarboxamide; 1204531-26-9; C15H15FIN3O3; N-[(2S)-2,3-dihydroxypropyl]-3-(2-fluoro-4-iodo-anilino)pyridine-4-carboxamide; N-((2S)-2,3-dihydroxypropyl)-3-((2-fluoro-4-iodophenyl)amino)pyridine-4-carboxamide; Pimasertib [USAN:INN]

Indication

Disease Entry	ICD 11	Status	REF
Colorectal cancer	2B91.Z	Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

431.2

Logarithm of the Partition Coefficient (xlogp)

1.7

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C15H15FIN3O3
IUPAC Name: N-[(2S)-2,3-dihydroxypropyl]-3-(2-fluoro-4-iodoanilino)pyridine-4-carboxamide
Canonical SMILES: C1=CC(=C(C=C1I)F)NC2=C(C=CN=C2)C(=O)NC[C@@H](CO)O
InChI: InChI=1S/C15H15FIN3O3/c16-12-5-9(17)1-2-13(12)20-14-7-18-4-3-11(14)15(23)19-6-10(22)8-21/h1-5,7,10,20-22H,6,8H2,(H,19,23)/t10-/m0/s1
InChIKey: VIUAUNHCRHHYNE-JTQLQIEISA-N

Cross-matching ID

PubChem CID: 44187362
ChEBI ID: CHEBI:94793
CAS Number: 1204531-26-9
TTD ID: D03CHM
INTEDE ID: DR1835

Combinatorial Drugs (CBD)

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Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
MAPK/ERK kinase kinase (MAP3K)	TTROQ37	NOUNIPROTAC	Modulator	[2]

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Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Cytochrome P450 3A4 (CYP3A4)	DE4LYSA	CP3A4_HUMAN	Substrate	[3]
Mephenytoin 4-hydroxylase (CYP2C19)	DEGTFWK	CP2CJ_HUMAN	Substrate	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

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References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 7872).
2	Antitumor activity of pimasertib, a selective MEK 1/2 inhibitor, in combination with PI3K/mTOR inhibitors or with multi-targeted kinase inhibitors in pimasertib-resistant human lung and colorectal cancer cells. Int J Cancer. 2013 Nov;133(9):2089-101.
3	Metabolism of the MEK1/2 inhibitor pimasertib involves a novel conjugation with phosphoethanolamine in patients with solid tumors. Drug Metab Dispos. 2017 Feb;45(2):174-182.