ID: ALA5270507

Max Phase: Preclinical

Molecular Formula: C12H10FN5OS

Molecular Weight: 291.31

Representations

Canonical SMILES:  CCn1nnc(-c2sc(-c3cccc(F)c3)nc2O)n1

Standard InChI:  InChI=1S/C12H10FN5OS/c1-2-18-16-10(15-17-18)9-11(19)14-12(20-9)7-4-3-5-8(13)6-7/h3-6,19H,2H2,1H3

Standard InChI Key:  HOVUYEIYKRUBIF-UHFFFAOYSA-N

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

Properties

Molecular Weight: 291.31

Molecular Weight (Monoisotopic): 291.0590

AlogP: 2.33

#Rotatable Bonds: 3

Polar Surface Area: 76.72

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.61

CX Basic pKa:

CX LogP: 3.57

CX LogD: 2.13

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.80

Np Likeness Score: -2.38

References

1. Pérez de Vega MJ, Gómez-Monterrey I, Ferrer-Montiel A, González-Muñiz R..  (2016)  Transient Receptor Potential Melastatin 8 Channel (TRPM8) Modulation: Cool Entryway for Treating Pain and Cancer.,  59  (22): [PMID:27437828] [10.1021/acs.jmedchem.6b00305]

2. Bianchini G, Tomassetti M, Lillini S, Sirico A, Bovolenta S, Za L, Liberati C, Novelli R, Aramini A..  (2021)  Discovery of Novel TRPM8 Blockers Suitable for the Treatment of Somatic and Ocular Painful Conditions: A Journey through pK_a and LogD Modulation.,  64  (22): [PMID:34762442] [10.1021/acs.jmedchem.1c01647]

Source

Source(1):

• Scientific Literature