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

ID: ALA5267668

Chembl Id: CHEMBL5267668

Max Phase: Preclinical

Molecular Formula: C23H23ClN6O2S

Molecular Weight: 483.00

Names and Identifiers

Canonical SMILES:  CN1CCN(c2ccc(Nc3ncc4ccn(S(=O)(=O)c5ccccc5Cl)c4n3)cc2)CC1

Standard InChI:  InChI=1S/C23H23ClN6O2S/c1-28-12-14-29(15-13-28)19-8-6-18(7-9-19)26-23-25-16-17-10-11-30(22(17)27-23)33(31,32)21-5-3-2-4-20(21)24/h2-11,16H,12-15H2,1H3,(H,25,26,27)

Standard InChI Key:  RFCPPHAPBOHKPX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5267668

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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: 483.00

Molecular Weight (Monoisotopic): 482.1292

AlogP: 3.82

#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: 4.12

CX LogD: 3.46

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.46

Np Likeness Score: -1.73

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