7-((2-Chloro-5-methoxyphenyl)sulfonyl)-N-(4-(4-methylpiperazin-1-yl)phenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine

ID: ALA5268564

Chembl Id: CHEMBL5268564

Max Phase: Preclinical

Molecular Formula: C24H25ClN6O3S

Molecular Weight: 513.02

Names and Identifiers

Canonical SMILES:  COc1ccc(Cl)c(S(=O)(=O)n2ccc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)c1

Standard InChI:  InChI=1S/C24H25ClN6O3S/c1-29-11-13-30(14-12-29)19-5-3-18(4-6-19)27-24-26-16-17-9-10-31(23(17)28-24)35(32,33)22-15-20(34-2)7-8-21(22)25/h3-10,15-16H,11-14H2,1-2H3,(H,26,27,28)

Standard InChI Key:  UVVZVTUJCLVVME-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5268564

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 513.02

Molecular Weight (Monoisotopic): 512.1397

AlogP: 3.83

#Rotatable Bonds: 6

Polar Surface Area: 92.59

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 7.96

CX LogP: 3.97

CX LogD: 3.30

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.42

Np Likeness Score: -1.65

References

1. Xie W, Yang S, Liang L, Wang M, Zuo W, Lei Y, Zhang Y, Tang W, Lu T, Chen Y, Jiang Y..  (2022)  Discovery of 2-Amino-7-sulfonyl-7H-pyrrolo[2,3-d]pyrimidine Derivatives as Potent Reversible FGFR Inhibitors with Gatekeeper Mutation Tolerance: Design, Synthesis, and Biological Evaluation.,  65  (24.0): [PMID:36480917] [10.1021/acs.jmedchem.2c01420]

Source

Source(1):

• Scientific Literature