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

ID: ALA5279776

Chembl Id: CHEMBL5279776

Max Phase: Preclinical

Molecular Formula: C24H23F3N6O3S

Molecular Weight: 532.55

Names and Identifiers

Canonical SMILES:  CN1CCN(c2ccc(Nc3ncc4ccn(S(=O)(=O)c5ccccc5OC(F)(F)F)c4n3)cc2)CC1

Standard InChI:  InChI=1S/C24H23F3N6O3S/c1-31-12-14-32(15-13-31)19-8-6-18(7-9-19)29-23-28-16-17-10-11-33(22(17)30-23)37(34,35)21-5-3-2-4-20(21)36-24(25,26)27/h2-11,16H,12-15H2,1H3,(H,28,29,30)

Standard InChI Key:  INLITTXFDDYVTE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5279776

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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: 532.55

Molecular Weight (Monoisotopic): 532.1504

AlogP: 4.06

#Rotatable Bonds: 6

Polar Surface Area: 92.59

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 7.96

CX LogP: 4.95

CX LogD: 4.29

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.40

Np Likeness Score: -1.58

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