7-((2,6-Dichlorophenyl)sulfonyl)-N-(4-(4-methylpiperazin-1-yl)phenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine

ID: ALA5290407

Chembl Id: CHEMBL5290407

Max Phase: Preclinical

Molecular Formula: C23H22Cl2N6O2S

Molecular Weight: 517.44

Names and Identifiers

Canonical SMILES:  CN1CCN(c2ccc(Nc3ncc4ccn(S(=O)(=O)c5c(Cl)cccc5Cl)c4n3)cc2)CC1

Standard InChI:  InChI=1S/C23H22Cl2N6O2S/c1-29-11-13-30(14-12-29)18-7-5-17(6-8-18)27-23-26-15-16-9-10-31(22(16)28-23)34(32,33)21-19(24)3-2-4-20(21)25/h2-10,15H,11-14H2,1H3,(H,26,27,28)

Standard InChI Key:  PPTSWDHGAYGTGU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5290407

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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: 517.44

Molecular Weight (Monoisotopic): 516.0902

AlogP: 4.47

#Rotatable Bonds: 5

Polar Surface Area: 83.36

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 7.96

CX LogP: 4.73

CX LogD: 4.06

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.42

Np Likeness Score: -1.53

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