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

ID: ALA5274760

Chembl Id: CHEMBL5274760

Max Phase: Preclinical

Molecular Formula: C21H24N8O2S

Molecular Weight: 452.54

Names and Identifiers

Canonical SMILES:  CN1CCN(c2ccc(Nc3ncc4ccn(S(=O)(=O)c5ccn(C)n5)c4n3)cc2)CC1

Standard InChI:  InChI=1S/C21H24N8O2S/c1-26-11-13-28(14-12-26)18-5-3-17(4-6-18)23-21-22-15-16-7-10-29(20(16)24-21)32(30,31)19-8-9-27(2)25-19/h3-10,15H,11-14H2,1-2H3,(H,22,23,24)

Standard InChI Key:  KKZLZOHIFUHFSI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5274760

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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: 452.54

Molecular Weight (Monoisotopic): 452.1743

AlogP: 1.90

#Rotatable Bonds: 5

Polar Surface Area: 101.18

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.96

CX LogP: 2.54

CX LogD: 1.88

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.49

Np Likeness Score: -1.62

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