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

ID: ALA4468370

Chembl Id: CHEMBL4468370

PubChem CID: 155532854

Max Phase: Preclinical

Molecular Formula: C26H31ClN8O4

Molecular Weight: 555.04

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C26H31ClN8O4/c1-17(37)29-20-5-3-4-6-21(20)31-24-19(27)16-28-25(33-24)32-22-8-7-18(15-23(22)39-2)30-26(38)35-11-9-34(10-12-35)13-14-36/h3-8,15-16,36H,9-14H2,1-2H3,(H,29,37)(H,30,38)(H2,28,31,32,33)

Standard InChI Key:  JZCIRSHLQAWPRJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4468370

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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: 555.04

Molecular Weight (Monoisotopic): 554.2157

AlogP: 3.73

#Rotatable Bonds: 9

Polar Surface Area: 143.98

Molecular Species: NEUTRAL

HBA: 9

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.66

CX Basic pKa: 6.85

CX LogP: 2.40

CX LogD: 2.29

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.27

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