ID: ALA2273057

Max Phase: Preclinical

Molecular Formula: C15H13N7S

Molecular Weight: 323.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nn1c(SCc2nc3ccccc3[nH]2)nnc1-c1ccncc1

Standard InChI:  InChI=1S/C15H13N7S/c16-22-14(10-5-7-17-8-6-10)20-21-15(22)23-9-13-18-11-3-1-2-4-12(11)19-13/h1-8H,9,16H2,(H,18,19)

Standard InChI Key:  JEYPPTDLPKRWPQ-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: 323.39

Molecular Weight (Monoisotopic): 323.0953

AlogP: 2.22

#Rotatable Bonds: 4

Polar Surface Area: 98.30

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.58

CX Basic pKa: 5.16

CX LogP: 0.82

CX LogD: 0.82

Aromatic Rings: 4

Heavy Atoms: 23

QED Weighted: 0.44

Np Likeness Score: -2.57

References

1. Mishra L, Singh VK, Dubey NK, Mishra AK..  (1993)  Synthesis and fungicidal activity of some 5-membered heterocyclic derivatives containing benzimidazoles.,  57  (6): [PMID:7763889] [10.1271/bbb.57.989]

2. Foik IP, Tuszynska I, Feder M, Purta E, Stefaniak F, Bujnicki JM..  (2018)  Novel inhibitors of the rRNA ErmC' methyltransferase to block resistance to macrolides, lincosamides, streptogramine B antibiotics.,  146  [PMID:29396363] [10.1016/j.ejmech.2017.11.032]

Source

Source(1):

• Scientific Literature