N-(2,4-difluoro-3-(5-methyl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl)propane-2-sulfinamide

ID: ALA5269168

Chembl Id: CHEMBL5269168

Max Phase: Preclinical

Molecular Formula: C18H17F2N3O2S

Molecular Weight: 377.42

Names and Identifiers

Canonical SMILES:  Cc1cnc2[nH]cc(C(=O)c3c(F)ccc(N[S+]([O-])C(C)C)c3F)c2c1

Standard InChI:  InChI=1S/C18H17F2N3O2S/c1-9(2)26(25)23-14-5-4-13(19)15(16(14)20)17(24)12-8-22-18-11(12)6-10(3)7-21-18/h4-9,23H,1-3H3,(H,21,22)

Standard InChI Key:  FMSNEHPREQTYLU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5269168

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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: 377.42

Molecular Weight (Monoisotopic): 377.1010

AlogP: 3.86

#Rotatable Bonds: 5

Polar Surface Area: 80.84

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.62

CX Basic pKa: 3.22

CX LogP: 2.50

CX LogD: 1.11

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.52

Np Likeness Score: -0.81

References

1. Chavda J, Bhatt H..  (2020)  Systemic review on B-Raf^V600E mutation as potential therapeutic target for the treatment of cancer.,  206  [PMID:32798788] [10.1016/j.ejmech.2020.112675]

Source

Source(1):

• Scientific Literature