N-(4-((4-((2-acetamidophenyl)amino)-5-chloropyrimidin-2-yl)amino)-3-methoxyphenyl)thiomorpholine-4-carboxamide

ID: ALA4467298

Chembl Id: CHEMBL4467298

PubChem CID: 155532596

Max Phase: Preclinical

Molecular Formula: C24H26ClN7O3S

Molecular Weight: 528.04

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(NC(=O)N2CCSCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NC(C)=O)n1

Standard InChI:  InChI=1S/C24H26ClN7O3S/c1-15(33)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)35-2)28-24(34)32-9-11-36-12-10-32/h3-8,13-14H,9-12H2,1-2H3,(H,27,33)(H,28,34)(H2,26,29,30,31)

Standard InChI Key:  HFGKARSMMXHKCK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4467298

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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: 528.04

Molecular Weight (Monoisotopic): 527.1506

AlogP: 5.16

#Rotatable Bonds: 7

Polar Surface Area: 120.51

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.66

CX Basic pKa: 3.19

CX LogP: 3.60

CX LogD: 3.60

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.33

Np Likeness Score: -1.84

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