ID: ALA3323545

Max Phase: Preclinical

Molecular Formula: C25H24N6O4S

Molecular Weight: 504.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(/C=N/NC(=O)Cn2nc(Cc3cccs3)n(/N=C/c3ccc(OC)cc3)c2=O)cc1

Standard InChI:  InChI=1S/C25H24N6O4S/c1-34-20-9-5-18(6-10-20)15-26-28-24(32)17-30-25(33)31(23(29-30)14-22-4-3-13-36-22)27-16-19-7-11-21(35-2)12-8-19/h3-13,15-16H,14,17H2,1-2H3,(H,28,32)/b26-15+,27-16+

Standard InChI Key:  OSLPHOBLTMWQIA-JQMRRPHZSA-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: 504.57

Molecular Weight (Monoisotopic): 504.1580

AlogP: 2.75

#Rotatable Bonds: 10

Polar Surface Area: 112.10

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.65

CX Basic pKa: 1.57

CX LogP: 4.05

CX LogD: 4.05

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.26

Np Likeness Score: -1.95

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