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

ID: ALA4449742

Chembl Id: CHEMBL4449742

PubChem CID: 155520848

Max Phase: Preclinical

Molecular Formula: C23H24ClN7O3

Molecular Weight: 481.94

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(NC(=O)N2CCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NC(C)=O)n1

Standard InChI:  InChI=1S/C23H24ClN7O3/c1-14(32)26-17-6-3-4-7-18(17)28-21-16(24)13-25-22(30-21)29-19-9-8-15(12-20(19)34-2)27-23(33)31-10-5-11-31/h3-4,6-9,12-13H,5,10-11H2,1-2H3,(H,26,32)(H,27,33)(H2,25,28,29,30)

Standard InChI Key:  WVBBQQUVHYJHLA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4449742

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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: 481.94

Molecular Weight (Monoisotopic): 481.1629

AlogP: 4.82

#Rotatable Bonds: 7

Polar Surface Area: 120.51

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.66

CX Basic pKa: 3.19

CX LogP: 3.13

CX LogD: 3.13

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.38

Np Likeness Score: -1.75

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