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

ID: ALA4546844

Chembl Id: CHEMBL4546844

PubChem CID: 155552610

Max Phase: Preclinical

Molecular Formula: C26H28ClN7O4

Molecular Weight: 538.01

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(NC(=O)NC2CCC(=O)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NC(C)=O)n1

Standard InChI:  InChI=1S/C26H28ClN7O4/c1-15(35)29-20-5-3-4-6-21(20)32-24-19(27)14-28-25(34-24)33-22-12-9-17(13-23(22)38-2)31-26(37)30-16-7-10-18(36)11-8-16/h3-6,9,12-14,16H,7-8,10-11H2,1-2H3,(H,29,35)(H2,30,31,37)(H2,28,32,33,34)

Standard InChI Key:  SNYQSPGQFDKITH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4546844

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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: 538.01

Molecular Weight (Monoisotopic): 537.1891

AlogP: 5.22

#Rotatable Bonds: 8

Polar Surface Area: 146.37

Molecular Species: NEUTRAL

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: 3.19

CX LogP: 3.63

CX LogD: 3.63

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.26

Np Likeness Score: -1.37

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