ID: ALA2059160

Max Phase: Preclinical

Molecular Formula: C16H15N3O2

Molecular Weight: 281.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(c1ccccc1)c1ccc2nc(NCCO)[nH]c2c1

Standard InChI:  InChI=1S/C16H15N3O2/c20-9-8-17-16-18-13-7-6-12(10-14(13)19-16)15(21)11-4-2-1-3-5-11/h1-7,10,20H,8-9H2,(H2,17,18,19)

Standard InChI Key:  OUPUXLYNLNTIEQ-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: 281.32

Molecular Weight (Monoisotopic): 281.1164

AlogP: 2.20

#Rotatable Bonds: 5

Polar Surface Area: 78.01

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.14

CX Basic pKa: 6.61

CX LogP: 2.19

CX LogD: 2.12

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.63

Np Likeness Score: -0.89

References

1. 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