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

ID: ALA4460117

Chembl Id: CHEMBL4460117

PubChem CID: 155528138

Max Phase: Preclinical

Molecular Formula: C25H29ClN8O3

Molecular Weight: 525.01

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(NC(=O)N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NC(C)=O)n1

Standard InChI:  InChI=1S/C25H29ClN8O3/c1-16(35)28-19-6-4-5-7-20(19)30-23-18(26)15-27-24(32-23)31-21-9-8-17(14-22(21)37-3)29-25(36)34-12-10-33(2)11-13-34/h4-9,14-15H,10-13H2,1-3H3,(H,28,35)(H,29,36)(H2,27,30,31,32)

Standard InChI Key:  YMUZRYJHTUOILJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4460117

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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: 525.01

Molecular Weight (Monoisotopic): 524.2051

AlogP: 4.36

#Rotatable Bonds: 7

Polar Surface Area: 123.75

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.66

CX Basic pKa: 7.02

CX LogP: 3.09

CX LogD: 2.93

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.36

Np Likeness Score: -1.68

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