ID: ALA4101775

Max Phase: Preclinical

Molecular Formula: C14H8BrN5S

Molecular Weight: 358.22

Molecule Type: Small molecule

Representations

Canonical SMILES:  Brc1cccc(-c2nn3c(-c4ccccn4)nnc3s2)c1

Standard InChI:  InChI=1S/C14H8BrN5S/c15-10-5-3-4-9(8-10)13-19-20-12(17-18-14(20)21-13)11-6-1-2-7-16-11/h1-8H

Standard InChI Key:  HKVRTEUHJILCEY-UHFFFAOYSA-N

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

Properties

Molecular Weight: 358.22

Molecular Weight (Monoisotopic): 356.9684

AlogP: 3.68

#Rotatable Bonds: 2

Polar Surface Area: 55.97

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.06

CX LogP: 3.81

CX LogD: 3.81

Aromatic Rings: 4

Heavy Atoms: 21

QED Weighted: 0.55

Np Likeness Score: -2.62

References

1. Llona-Minguez S, Höglund A, Wiita E, Almlöf I, Mateus A, Calderón-Montaño JM, Cazares-Körner C, Homan E, Loseva O, Baranczewski P, Jemth AS, Häggblad M, Martens U, Lundgren B, Artursson P, Lundbäck T, Jenmalm Jensen A, Warpman Berglund U, Scobie M, Helleday T..  (2017)  Identification of Triazolothiadiazoles as Potent Inhibitors of the dCTP Pyrophosphatase 1.,  60  (5): [PMID:28145708] [10.1021/acs.jmedchem.6b01786]

Source

Source(1):

• Scientific Literature