ID: ALA3323548

Max Phase: Preclinical

Molecular Formula: C21H18N8O2S

Molecular Weight: 446.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Cn1nc(Cc2cccs2)n(/N=C/c2cccnc2)c1=O)N/N=C/c1cccnc1

Standard InChI:  InChI=1S/C21H18N8O2S/c30-20(26-24-13-16-4-1-7-22-11-16)15-28-21(31)29(25-14-17-5-2-8-23-12-17)19(27-28)10-18-6-3-9-32-18/h1-9,11-14H,10,15H2,(H,26,30)/b24-13+,25-14+

Standard InChI Key:  BOAGPCUUORMADN-GUJRAXHGSA-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: 446.50

Molecular Weight (Monoisotopic): 446.1273

AlogP: 1.52

#Rotatable Bonds: 8

Polar Surface Area: 119.42

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.65

CX Basic pKa: 4.67

CX LogP: 1.93

CX LogD: 1.92

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.33

Np Likeness Score: -2.31

References

1. Ünver Y, Sancak K, Çelik F, Birinci E, Küçük M, Soylu S, Burnaz NA..  (2014)  New thiophene-1,2,4-triazole-5(3)-ones: highly bioactive thiosemicarbazides, structures of Schiff bases and triazole-thiols.,  84  [PMID:25063946] [10.1016/j.ejmech.2014.01.014]

Source

Source(1):

• Scientific Literature