N-(3-(2-(2-methoxy-4-(4-(prop-2-ynyl)piperazin-1-yl)phenylamino)-5-methyl-7-oxopyrido[2,3-d]pyrimidin-8(7H)-yl)phenyl)acrylamide

ID: ALA5094288

Chembl Id: CHEMBL5094288

PubChem CID: 166631213

Max Phase: Preclinical

Molecular Formula: C31H31N7O3

Molecular Weight: 549.64

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C#CCN1CCN(c2ccc(Nc3ncc4c(C)cc(=O)n(-c5cccc(NC(=O)C=C)c5)c4n3)c(OC)c2)CC1

Standard InChI:  InChI=1S/C31H31N7O3/c1-5-12-36-13-15-37(16-14-36)23-10-11-26(27(19-23)41-4)34-31-32-20-25-21(3)17-29(40)38(30(25)35-31)24-9-7-8-22(18-24)33-28(39)6-2/h1,6-11,17-20H,2,12-16H2,3-4H3,(H,33,39)(H,32,34,35)

Standard InChI Key:  WNKWRNSHNFLXFT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5094288

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 549.64

Molecular Weight (Monoisotopic): 549.2488

AlogP: 3.72

#Rotatable Bonds: 8

Polar Surface Area: 104.62

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.83

CX Basic pKa: 7.03

CX LogP: 4.23

CX LogD: 4.07

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.25

Np Likeness Score: -1.57

References

1. Lyu P, Jiang K, Zhou Y, Hu J, Chang Y, Zhang Z, Huang M, Zhang ZM, Ding K, Hao P, Lin L, Li Z..  (2022)  Proteome-wide Identification of Off-Targets of a Potent EGFR^L858R/T790M Mutant Inhibitor.,  13  (2.0): [PMID:35178185] [10.1021/acsmedchemlett.1c00651]

Source

Source(1):

• Scientific Literature