N-(2-((5-chloro-2-((4-(3-((1r,4r)-4-hydroxycyclohexyl)ureido)-2-methoxyphenyl)amino)pyrimidin-4-yl)amino)phenyl)acetamide

ID: ALA4515407

PubChem CID: 155539845

Max Phase: Preclinical

Molecular Formula: C26H30ClN7O4

Molecular Weight: 540.02

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(NC(=O)N[C@H]2CC[C@H](O)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NC(C)=O)n1

Standard InChI:  InChI=1S/C26H30ClN7O4/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/h3-6,9,12-14,16,18,36H,7-8,10-11H2,1-2H3,(H,29,35)(H2,30,31,37)(H2,28,32,33,34)/t16-,18-

Standard InChI Key:  AQEOYQONQSYOAH-SAABIXHNSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4515407

   ---

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: 540.02

Molecular Weight (Monoisotopic): 539.2048

AlogP: 5.01

#Rotatable Bonds: 8

Polar Surface Area: 149.53

Molecular Species: NEUTRAL

HBA: 8

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 11

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 4

CX Acidic pKa: 12.67

CX Basic pKa: 3.19

CX LogP: 3.43

CX LogD: 3.43

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.23

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