ID: ALA5209066

Max Phase: Preclinical

Molecular Formula: C10H12N6O3S

Molecular Weight: 296.31

Representations

Canonical SMILES:  Cc1c(C(=O)NN)nnn1-c1ccc(S(N)(=O)=O)cc1

Standard InChI:  InChI=1S/C10H12N6O3S/c1-6-9(10(17)13-11)14-15-16(6)7-2-4-8(5-3-7)20(12,18)19/h2-5H,11H2,1H3,(H,13,17)(H2,12,18,19)

Standard InChI Key:  NJEYVIOLSUDNCU-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: 296.31

Molecular Weight (Monoisotopic): 296.0692

AlogP: -1.17

#Rotatable Bonds: 3

Polar Surface Area: 145.99

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.77

CX Basic pKa: 2.54

CX LogP: -0.58

CX LogD: -0.58

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.37

Np Likeness Score: -2.64

References

1. Pokhodylo N, Finiuk N, Klyuchivska O, Тupychak MA, Matiychuk V, Goreshnik E, Stoika R..  (2022)  Novel N-(4-thiocyanatophenyl)-1H-1,2,3-triazole-4-carboxamides exhibit selective cytotoxic activity at nanomolar doses towards human leukemic T-cells.,  241  [PMID:35973342] [10.1016/j.ejmech.2022.114633]

2. Ahmadi M, Bekeschus S, Weltmann KD, von Woedtke T, Wende K..  (2022)  Non-steroidal anti-inflammatory drugs: recent advances in the use of synthetic COX-2 inhibitors.,  13  (5.0): [PMID:35685617] [10.1039/d1md00280e]

Source

Source(1):

• Scientific Literature