N-(2-((5-chloro-2-((2-methoxy-4-(3-morpholinoureido)phenyl)amino)pyrimidin-4-yl)amino)phenyl)acetamide

ID: ALA4471628

Chembl Id: CHEMBL4471628

PubChem CID: 155535145

Max Phase: Preclinical

Molecular Formula: C24H27ClN8O4

Molecular Weight: 526.99

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(NC(=O)NN2CCOCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NC(C)=O)n1

Standard InChI:  InChI=1S/C24H27ClN8O4/c1-15(34)27-18-5-3-4-6-19(18)29-22-17(25)14-26-23(31-22)30-20-8-7-16(13-21(20)36-2)28-24(35)32-33-9-11-37-12-10-33/h3-8,13-14H,9-12H2,1-2H3,(H,27,34)(H2,28,32,35)(H2,26,29,30,31)

Standard InChI Key:  FCGIPYWBXHJRGQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4471628

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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: 526.99

Molecular Weight (Monoisotopic): 526.1844

AlogP: 3.95

#Rotatable Bonds: 8

Polar Surface Area: 141.77

Molecular Species: NEUTRAL

HBA: 9

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.59

CX Basic pKa: 3.18

CX LogP: 2.44

CX LogD: 2.44

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.29

Np Likeness Score: -1.67

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