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

ID: ALA4462608

Chembl Id: CHEMBL4462608

PubChem CID: 155529323

Max Phase: Preclinical

Molecular Formula: C23H24ClN7O4

Molecular Weight: 497.94

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(NC(=O)N2CC(O)C2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NC(C)=O)n1

Standard InChI:  InChI=1S/C23H24ClN7O4/c1-13(32)26-17-5-3-4-6-18(17)28-21-16(24)10-25-22(30-21)29-19-8-7-14(9-20(19)35-2)27-23(34)31-11-15(33)12-31/h3-10,15,33H,11-12H2,1-2H3,(H,26,32)(H,27,34)(H2,25,28,29,30)

Standard InChI Key:  BOERGSBVLJHJFP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4462608

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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: 497.94

Molecular Weight (Monoisotopic): 497.1578

AlogP: 3.79

#Rotatable Bonds: 7

Polar Surface Area: 140.74

Molecular Species: NEUTRAL

HBA: 8

HBD: 5

#RO5 Violations: ┄

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.66

CX Basic pKa: 3.19

CX LogP: 2.44

CX LogD: 2.44

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.33

Np Likeness Score: -1.50

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