ID: ALA4452098

Max Phase: Preclinical

Molecular Formula: C18H11F2N3OS

Molecular Weight: 355.37

Molecule Type: Unknown

Representations

Canonical SMILES:  Nc1ncc(-c2ccc3ncsc3c2)cc1-c1cc(F)c(O)c(F)c1

Standard InChI:  InChI=1S/C18H11F2N3OS/c19-13-4-10(5-14(20)17(13)24)12-3-11(7-22-18(12)21)9-1-2-15-16(6-9)25-8-23-15/h1-8,24H,(H2,21,22)

Standard InChI Key:  QUGCQIPMQMLYFW-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 355.37

Molecular Weight (Monoisotopic): 355.0591

AlogP: 4.59

#Rotatable Bonds: 2

Polar Surface Area: 72.03

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.42

CX Basic pKa: 5.95

CX LogP: 3.75

CX LogD: 3.62

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.55

Np Likeness Score: -0.83

References

1. Serafim RAM, de Souza Gama FH, Dutra LA, Dos Reis CV, Vasconcelos SNS, da Silva Santiago A, Takarada JE, Di Pillo F, Azevedo H, Mascarello A, Elkins JM, Massirer KB, Gileadi O, Guimarães CRW, Couñago RM..  (2019)  Development of Pyridine-based Inhibitors for the Human Vaccinia-related Kinases 1 and 2.,  10  (9): [PMID:31531195] [10.1021/acsmedchemlett.9b00082]

Source

Source(1):

• Scientific Literature