ID: ALA24334

Max Phase: Preclinical

Molecular Formula: C19H16N6O5

Molecular Weight: 408.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)Nc1nc2cc(C(=O)c3ccc4[nH]c(NC(=O)OC)nc4c3)ccc2[nH]1

Standard InChI:  InChI=1S/C19H16N6O5/c1-29-18(27)24-16-20-11-5-3-9(7-13(11)22-16)15(26)10-4-6-12-14(8-10)23-17(21-12)25-19(28)30-2/h3-8H,1-2H3,(H2,20,22,24,27)(H2,21,23,25,28)

Standard InChI Key:  LQKADLSGMTXSKB-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: 408.37

Molecular Weight (Monoisotopic): 408.1182

AlogP: 3.03

#Rotatable Bonds: 4

Polar Surface Area: 151.09

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.86

CX Basic pKa: 3.72

CX LogP: 3.09

CX LogD: 3.07

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.38

Np Likeness Score: -0.61

References

1. Abuzar S, Sharma S, Fatma N, Gupta S, Murthy PK, Katiyar JC, Chatterjee RK, Sen AB..  (1986)  Studies in potential filaricides. 18. Synthesis of 2,2'-disubstituted 5,5'-dibenzimidazolyl ketones and related compounds as potential anthelmintics.,  29  (7): [PMID:3543360] [10.1021/jm00157a032]

Source

Source(1):

• Scientific Literature