ID: ALA3621312

Max Phase: Preclinical

Molecular Formula: C18H13N5S

Molecular Weight: 331.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1nn2c(-c3nc4ccccc4[nH]3)c(-c3ccccc3)nc2s1

Standard InChI:  InChI=1S/C18H13N5S/c1-11-22-23-16(17-19-13-9-5-6-10-14(13)20-17)15(21-18(23)24-11)12-7-3-2-4-8-12/h2-10H,1H3,(H,19,20)

Standard InChI Key:  FAIAKZLGWFNTNY-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: 331.40

Molecular Weight (Monoisotopic): 331.0892

AlogP: 4.31

#Rotatable Bonds: 2

Polar Surface Area: 58.87

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.53

CX Basic pKa: 4.20

CX LogP: 4.17

CX LogD: 4.17

Aromatic Rings: 5

Heavy Atoms: 24

QED Weighted: 0.52

Np Likeness Score: -1.53

References

1. Kamal A, Ponnampalli S, Vishnuvardhan MVPS, Rao MPN, Mullagiri K, Nayak VL, Chandrakant B.  (2014)  Synthesis of imidazothiadiazolebenzimidazole conjugates as mitochondrial apoptosis inducers,  5  (11): [10.1039/C4MD00219A]

Source

Source(1):

• Scientific Literature