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

ID: ALA4457180

Chembl Id: CHEMBL4457180

PubChem CID: 155525632

Max Phase: Preclinical

Molecular Formula: C27H33ClN8O4

Molecular Weight: 569.07

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(NC(=O)NCCCN2CCOCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NC(C)=O)n1

Standard InChI:  InChI=1S/C27H33ClN8O4/c1-18(37)31-21-6-3-4-7-22(21)33-25-20(28)17-30-26(35-25)34-23-9-8-19(16-24(23)39-2)32-27(38)29-10-5-11-36-12-14-40-15-13-36/h3-4,6-9,16-17H,5,10-15H2,1-2H3,(H,31,37)(H2,29,32,38)(H2,30,33,34,35)

Standard InChI Key:  DECFMYPXWMPKLS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4457180

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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: 569.07

Molecular Weight (Monoisotopic): 568.2313

AlogP: 4.43

#Rotatable Bonds: 11

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: 12.67

CX Basic pKa: 6.97

CX LogP: 2.87

CX LogD: 2.74

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.21

Np Likeness Score: -1.85

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