ID: ALA2059171

Max Phase: Preclinical

Molecular Formula: C23H26N4O2

Molecular Weight: 390.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CCCC1CCNCC1)Nc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1

Standard InChI:  InChI=1S/C23H26N4O2/c28-21(8-4-5-16-11-13-24-14-12-16)27-23-25-19-10-9-18(15-20(19)26-23)22(29)17-6-2-1-3-7-17/h1-3,6-7,9-10,15-16,24H,4-5,8,11-14H2,(H2,25,26,27,28)

Standard InChI Key:  WSEYSBBMEPSFFS-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: 390.49

Molecular Weight (Monoisotopic): 390.2056

AlogP: 3.90

#Rotatable Bonds: 7

Polar Surface Area: 86.88

Molecular Species: BASE

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.53

CX Basic pKa: 10.36

CX LogP: 2.22

CX LogD: 1.25

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.53

Np Likeness Score: -0.63

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