ID: ALA170250

Max Phase: Preclinical

Molecular Formula: C17H16N4O3

Molecular Weight: 324.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(NCCO)Nc1nc2cc(C(=O)c3ccccc3)ccc2[nH]1

Standard InChI:  InChI=1S/C17H16N4O3/c22-9-8-18-17(24)21-16-19-13-7-6-12(10-14(13)20-16)15(23)11-4-2-1-3-5-11/h1-7,10,22H,8-9H2,(H3,18,19,20,21,24)

Standard InChI Key:  VZHQCVYEVMECQT-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: 324.34

Molecular Weight (Monoisotopic): 324.1222

AlogP: 1.91

#Rotatable Bonds: 5

Polar Surface Area: 107.11

Molecular Species: NEUTRAL

HBA: 4

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.70

CX Basic pKa: 1.58

CX LogP: 1.84

CX LogD: 1.82

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.54

Np Likeness Score: -1.14

References

1. Ram S, Skinner M, Kalvin D, Wise DS, Townsend LB, McCall JW, Worth D, Ortwine D, Werbel LM..  (1984)  Synthesis of potential antifilarial agents. 1-(5-Benzoylbenzimidazol-2-yl)-3-alkyl- and -arylureas.,  27  (7): [PMID:6737434] [10.1021/jm00373a017]

2. Zhang Z, Ojo KK, Johnson SM, Larson ET, He P, Geiger JA, Castellanos-Gonzalez A, White AC, Parsons M, Merritt EA, Maly DJ, Verlinde CL, Van Voorhis WC, Fan E..  (2012)  Benzoylbenzimidazole-based selective inhibitors targeting Cryptosporidium parvum and Toxoplasma gondii calcium-dependent protein kinase-1.,  22  (16): [PMID:22795629] [10.1016/j.bmcl.2012.06.050]

Source

Source(1):

• Scientific Literature