N-(2-((5-chloro-2-((2-methoxy-4-(3-(3-(pyrrolidin-1-yl)propyl)ureido)phenyl)amino)pyrimidin-4-yl)amino)phenyl)acetamide

ID: ALA4459181

Chembl Id: CHEMBL4459181

PubChem CID: 155526525

Max Phase: Preclinical

Molecular Formula: C27H33ClN8O3

Molecular Weight: 553.07

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(NC(=O)NCCCN2CCCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NC(C)=O)n1

Standard InChI:  InChI=1S/C27H33ClN8O3/c1-18(37)31-21-8-3-4-9-22(21)33-25-20(28)17-30-26(35-25)34-23-11-10-19(16-24(23)39-2)32-27(38)29-12-7-15-36-13-5-6-14-36/h3-4,8-11,16-17H,5-7,12-15H2,1-2H3,(H,31,37)(H2,29,32,38)(H2,30,33,34,35)

Standard InChI Key:  QQEUVNBMNXDCQF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4459181

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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: 553.07

Molecular Weight (Monoisotopic): 552.2364

AlogP: 5.19

#Rotatable Bonds: 11

Polar Surface Area: 132.54

Molecular Species: BASE

HBA: 8

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.67

CX Basic pKa: 9.30

CX LogP: 3.50

CX LogD: 1.61

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.21

Np Likeness Score: -1.77

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