5-Isothiocyanato-2-pyridin-2-yl-1H-benzoimidazole

ID: ALA174572

Chembl Id: CHEMBL174572

PubChem CID: 12545799

Max Phase: Preclinical

Molecular Formula: C13H8N4S

Molecular Weight: 252.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  S=C=Nc1ccc2[nH]c(-c3ccccn3)nc2c1

Standard InChI:  InChI=1S/C13H8N4S/c18-8-15-9-4-5-10-12(7-9)17-13(16-10)11-3-1-2-6-14-11/h1-7H,(H,16,17)

Standard InChI Key:  QZDKHJSLUXPIRJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA174572

   2-Pyridinyl-5-isothiocyanatobenzimidazole

2. Alternative Forms:

   

   ALA174572

   6-isothiocyanato-2-pyridin-2-yl-1H-benzimidazole;hydrochloride
3. 

   ALA174572

   6-isothiocyanato-2-pyridin-2-yl-1H-benzimidazole;4-methylbenzenesulfonic acid

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

Calculated Properties

Molecular Weight: 252.30

Molecular Weight (Monoisotopic): 252.0470

AlogP: 3.36

#Rotatable Bonds: 2

Polar Surface Area: 53.93

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.26

CX Basic pKa: 1.88

CX LogP: 3.47

CX LogD: 3.47

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.56

Np Likeness Score: -1.63

References

1. Haugwitz RD, Angel RG, Jacobs GA, Maurer BV, Narayanan VL, Cruthers LR, Szanto J..  (1982)  Antiparasitic agents. 5. Synthesis and anthelmintic activities of novel 2-heteroaromatic-substituted isothiocyanatobenzoxazoles and benzothiazoles.,  25  (8): [PMID:7120286] [10.1021/jm00350a017]

2. Haugwitz RD, Maurer BV, Jacobs GA, Narayanan VL, Cruthers L, Szanto J..  (1979)  Antiparasitic agents. 3. Synthesis and anthelmintic activities of novel 2-pyridinyl-5-isothiocyanatobenzimidazoles.,  22  (9): [PMID:490558] [10.1021/jm00195a021]

Source

Source(1):

• Scientific Literature