N-(2,4-difluoro-3-((3-(4-fluorophenyl)-1H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl)phenyl)pyridine-3-sulfonamide

ID: ALA3582400

Chembl Id: CHEMBL3582400

PubChem CID: 122179535

Max Phase: Preclinical

Molecular Formula: C25H14F3N5O2S

Molecular Weight: 505.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=S(=O)(Nc1ccc(F)c(C#Cc2cnc3[nH]nc(-c4ccc(F)cc4)c3c2)c1F)c1cccnc1

Standard InChI:  InChI=1S/C25H14F3N5O2S/c26-17-6-4-16(5-7-17)24-20-12-15(13-30-25(20)32-31-24)3-8-19-21(27)9-10-22(23(19)28)33-36(34,35)18-2-1-11-29-14-18/h1-2,4-7,9-14,33H,(H,30,31,32)

Standard InChI Key:  BMIRKZGQCVLNBO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3582400

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 505.48

Molecular Weight (Monoisotopic): 505.0820

AlogP: 4.64

#Rotatable Bonds: 4

Polar Surface Area: 100.63

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.97

CX Basic pKa: 1.92

CX LogP: 4.30

CX LogD: 4.21

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.35

Np Likeness Score: -1.90

References

1. Li Y, Cheng H, Zhang Z, Zhuang X, Luo J, Long H, Zhou Y, Xu Y, Taghipouran R, Li D, Patterson A, Smaill J, Tu Z, Wu D, Ren X, Ding K..  (2015)  N-(3-Ethynyl-2,4-difluorophenyl)sulfonamide Derivatives as Selective Raf Inhibitors.,  6  (5): [PMID:26005530] [10.1021/acsmedchemlett.5b00039]

2. Chen Z, Ke R, Song Z, Zhou Y, Ren X, Huang W, Wang Z, Ding K..  (2022)  A novel photocaged B-Raf^V600E inhibitor toward precise melanoma treatment.,  64  [PMID:35307569] [10.1016/j.bmcl.2022.128683]

Source

Source(1):

• Scientific Literature