[5-(6-Methyl-pyridin-2-ylcarbamoyl)-1H-benzoimidazol-2-yl]-carbamic acid methyl ester

ID: ALA11931

Chembl Id: CHEMBL11931

PubChem CID: 44267461

Max Phase: Preclinical

Molecular Formula: C16H15N5O3

Molecular Weight: 325.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)Nc1nc2cc(C(=O)Nc3cccc(C)n3)ccc2[nH]1

Standard InChI:  InChI=1S/C16H15N5O3/c1-9-4-3-5-13(17-9)20-14(22)10-6-7-11-12(8-10)19-15(18-11)21-16(23)24-2/h3-8H,1-2H3,(H,17,20,22)(H2,18,19,21,23)

Standard InChI Key:  MRASBNLXFYTVEX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA11931

   methyl N-[6-[(6-methylpyridin-2-yl)carbamoyl]-1H-benzimidazol-2-yl]carbamate

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: 325.33

Molecular Weight (Monoisotopic): 325.1175

AlogP: 2.70

#Rotatable Bonds: 3

Polar Surface Area: 109.00

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.05

CX Basic pKa: 3.65

CX LogP: 2.40

CX LogD: 2.39

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.69

Np Likeness Score: -1.63

References

1. Kumar S, Seth M, Bhaduri AP, Visen PK, Misra A, Gupta S, Fatima N, Katiyar JC, Chatterjee RK, Sen AB..  (1984)  Syntheses and anthelmintic activity of alkyl 5(6)-(substituted-carbamoyl)- and 5(6)-(disubstituted-carbamoyl)benzimidazole-2-carbamates and related compounds.,  27  (8): [PMID:6540312] [10.1021/jm00374a025]

Source

Source(1):

• Scientific Literature