ID: ALA2059167

Max Phase: Preclinical

Molecular Formula: C18H18N4O2

Molecular Weight: 322.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  NCCCC(=O)Nc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1

Standard InChI:  InChI=1S/C18H18N4O2/c19-10-4-7-16(23)22-18-20-14-9-8-13(11-15(14)21-18)17(24)12-5-2-1-3-6-12/h1-3,5-6,8-9,11H,4,7,10,19H2,(H2,20,21,22,23)

Standard InChI Key:  RXXOUJSZJGEVMQ-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: 322.37

Molecular Weight (Monoisotopic): 322.1430

AlogP: 2.47

#Rotatable Bonds: 6

Polar Surface Area: 100.87

Molecular Species: BASE

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.51

CX Basic pKa: 10.01

CX LogP: 0.92

CX LogD: -0.05

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.61

Np Likeness Score: -0.85

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