Ethyl (R)-1-((4-((4-((2-acetamidophenyl)amino)-5-chloropyrimidin-2-yl)amino)-3-methoxyphenyl)-carbamoyl)piperidine-3-carboxylate

ID: ALA4580622

Chembl Id: CHEMBL4580622

PubChem CID: 155561260

Max Phase: Preclinical

Molecular Formula: C28H32ClN7O5

Molecular Weight: 582.06

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(=O)[C@@H]1CCCN(C(=O)Nc2ccc(Nc3ncc(Cl)c(Nc4ccccc4NC(C)=O)n3)c(OC)c2)C1

Standard InChI:  InChI=1S/C28H32ClN7O5/c1-4-41-26(38)18-8-7-13-36(16-18)28(39)32-19-11-12-23(24(14-19)40-3)34-27-30-15-20(29)25(35-27)33-22-10-6-5-9-21(22)31-17(2)37/h5-6,9-12,14-15,18H,4,7-8,13,16H2,1-3H3,(H,31,37)(H,32,39)(H2,30,33,34,35)/t18-/m1/s1

Standard InChI Key:  JNPSWPUCSHZOLC-GOSISDBHSA-N

Alternative Forms

1. Parent:

   

   ALA4580622

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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: 582.06

Molecular Weight (Monoisotopic): 581.2153

AlogP: 5.39

#Rotatable Bonds: 9

Polar Surface Area: 146.81

Molecular Species: NEUTRAL

HBA: 9

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.66

CX Basic pKa: 3.19

CX LogP: 3.97

CX LogD: 3.97

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.24

Np Likeness Score: -1.64

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