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

ID: ALA5291099

Chembl Id: CHEMBL5291099

Max Phase: Preclinical

Molecular Formula: C25H28N6O4S

Molecular Weight: 508.60

Names and Identifiers

Canonical SMILES:  COc1cccc(S(=O)(=O)n2ccc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)c1OC

Standard InChI:  InChI=1S/C25H28N6O4S/c1-29-13-15-30(16-14-29)20-9-7-19(8-10-20)27-25-26-17-18-11-12-31(24(18)28-25)36(32,33)22-6-4-5-21(34-2)23(22)35-3/h4-12,17H,13-16H2,1-3H3,(H,26,27,28)

Standard InChI Key:  LINADDGAJUVTDP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5291099

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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: 508.60

Molecular Weight (Monoisotopic): 508.1893

AlogP: 3.18

#Rotatable Bonds: 7

Polar Surface Area: 101.82

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 7.96

CX LogP: 3.20

CX LogD: 2.54

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.40

Np Likeness Score: -1.29

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