1-((4-((4-((2-acetamidophenyl)amino)-5-chloropyrimidin-2-yl)amino)-3-methoxyphenyl)carbamoyl)piperidine-4-carboxylic acid

ID: ALA4566617

Chembl Id: CHEMBL4566617

PubChem CID: 155560835

Max Phase: Preclinical

Molecular Formula: C26H28ClN7O5

Molecular Weight: 554.01

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(NC(=O)N2CCC(C(=O)O)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NC(C)=O)n1

Standard InChI:  InChI=1S/C26H28ClN7O5/c1-15(35)29-19-5-3-4-6-20(19)31-23-18(27)14-28-25(33-23)32-21-8-7-17(13-22(21)39-2)30-26(38)34-11-9-16(10-12-34)24(36)37/h3-8,13-14,16H,9-12H2,1-2H3,(H,29,35)(H,30,38)(H,36,37)(H2,28,31,32,33)

Standard InChI Key:  NBSAYYBUNJEOKL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4566617

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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: 554.01

Molecular Weight (Monoisotopic): 553.1840

AlogP: 4.91

#Rotatable Bonds: 8

Polar Surface Area: 157.81

Molecular Species: ACID

HBA: 8

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.01

CX Basic pKa: 3.12

CX LogP: 3.17

CX LogD: 0.16

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.26

Np Likeness Score: -1.53

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