ID: ALA3323532

Max Phase: Preclinical

Molecular Formula: C16H16BrN7O2S2

Molecular Weight: 482.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nn1c(Cc2cccs2)nn(CC(=O)NNC(=S)Nc2ccc(Br)cc2)c1=O

Standard InChI:  InChI=1S/C16H16BrN7O2S2/c17-10-3-5-11(6-4-10)19-15(27)21-20-14(25)9-23-16(26)24(18)13(22-23)8-12-2-1-7-28-12/h1-7H,8-9,18H2,(H,20,25)(H2,19,21,27)

Standard InChI Key:  HQUVUGXFGZYYAS-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: 482.39

Molecular Weight (Monoisotopic): 480.9990

AlogP: 1.19

#Rotatable Bonds: 5

Polar Surface Area: 119.00

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.47

CX Basic pKa: 2.30

CX LogP: 2.76

CX LogD: 2.76

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.25

Np Likeness Score: -2.73

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