ID: ALA2059166

Max Phase: Preclinical

Molecular Formula: C17H16N4O2

Molecular Weight: 308.34

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C17H16N4O2/c18-9-8-15(22)21-17-19-13-7-6-12(10-14(13)20-17)16(23)11-4-2-1-3-5-11/h1-7,10H,8-9,18H2,(H2,19,20,21,22)

Standard InChI Key:  LSPQVFVCYDZDQE-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: 308.34

Molecular Weight (Monoisotopic): 308.1273

AlogP: 2.08

#Rotatable Bonds: 5

Polar Surface Area: 100.87

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.32

CX Basic pKa: 8.34

CX LogP: 1.09

CX LogD: 0.27

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.63

Np Likeness Score: -0.96

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