N-(4-((4-((2-acetamidophenyl)amino)-5-chloropyrimidin-2-yl)amino)-3-methoxyphenyl)-4-methylpiperidine-1-carboxamide

ID: ALA4436697

Chembl Id: CHEMBL4436697

PubChem CID: 155512049

Max Phase: Preclinical

Molecular Formula: C26H30ClN7O3

Molecular Weight: 524.03

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(NC(=O)N2CCC(C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NC(C)=O)n1

Standard InChI:  InChI=1S/C26H30ClN7O3/c1-16-10-12-34(13-11-16)26(36)30-18-8-9-22(23(14-18)37-3)32-25-28-15-19(27)24(33-25)31-21-7-5-4-6-20(21)29-17(2)35/h4-9,14-16H,10-13H2,1-3H3,(H,29,35)(H,30,36)(H2,28,31,32,33)

Standard InChI Key:  XAMIMEDCKHZHFH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4436697

   ---

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: 524.03

Molecular Weight (Monoisotopic): 523.2099

AlogP: 5.85

#Rotatable Bonds: 7

Polar Surface Area: 120.51

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.66

CX Basic pKa: 3.19

CX LogP: 4.38

CX LogD: 4.38

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.31

Np Likeness Score: -1.64

References

1. Lei H, Jia F, Cao M, Wang J, Guo M, Zhu M, Zuo D, Zhai X..  (2019)  An exploration of solvent-front region high affinity moiety leading to novel potent ALK & ROS1 dual inhibitors with mutant-combating effects.,  27  (20): [PMID:31492532] [10.1016/j.bmc.2019.115051]

Source

Source(1):

• Scientific Literature