Tert-butyl 4-((4-((4-((2-acetamidophenyl)amino)-5-chloropyrimidin-2-yl)amino)-3-methoxyphenyl)carbamoyl)piperazine-1-carboxylate

ID: ALA4516260

Chembl Id: CHEMBL4516260

PubChem CID: 155540207

Max Phase: Preclinical

Molecular Formula: C29H35ClN8O5

Molecular Weight: 611.10

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(NC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NC(C)=O)n1

Standard InChI:  InChI=1S/C29H35ClN8O5/c1-18(39)32-21-8-6-7-9-22(21)34-25-20(30)17-31-26(36-25)35-23-11-10-19(16-24(23)42-5)33-27(40)37-12-14-38(15-13-37)28(41)43-29(2,3)4/h6-11,16-17H,12-15H2,1-5H3,(H,32,39)(H,33,40)(H2,31,34,35,36)

Standard InChI Key:  GTFSNINUBZVDEB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4516260

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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: 611.10

Molecular Weight (Monoisotopic): 610.2419

AlogP: 5.67

#Rotatable Bonds: 7

Polar Surface Area: 150.05

Molecular Species: NEUTRAL

HBA: 9

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.66

CX Basic pKa: 3.19

CX LogP: 3.99

CX LogD: 3.99

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.27

Np Likeness Score: -1.56

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