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

ID: ALA5283096

Chembl Id: CHEMBL5283096

Max Phase: Preclinical

Molecular Formula: C23H22F2N6O2S

Molecular Weight: 484.53

Names and Identifiers

Canonical SMILES:  CN1CCN(c2ccc(Nc3ncc4ccn(S(=O)(=O)c5cc(F)cc(F)c5)c4n3)cc2)CC1

Standard InChI:  InChI=1S/C23H22F2N6O2S/c1-29-8-10-30(11-9-29)20-4-2-19(3-5-20)27-23-26-15-16-6-7-31(22(16)28-23)34(32,33)21-13-17(24)12-18(25)14-21/h2-7,12-15H,8-11H2,1H3,(H,26,27,28)

Standard InChI Key:  FXTLPZNSRSGCBT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5283096

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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: 484.53

Molecular Weight (Monoisotopic): 484.1493

AlogP: 3.44

#Rotatable Bonds: 5

Polar Surface Area: 83.36

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.96

CX LogP: 3.80

CX LogD: 3.14

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.46

Np Likeness Score: -1.64

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