ID: ALA471236

Max Phase: Preclinical

Molecular Formula: C27H17N3O6

Molecular Weight: 479.45

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  O=C(Nc1cccc(Oc2ccc3c(c2)C(=O)N(c2ccccc2)C3=O)c1)c1cccc([N+](=O)[O-])c1

Standard InChI:  InChI=1S/C27H17N3O6/c31-25(17-6-4-10-20(14-17)30(34)35)28-18-7-5-11-21(15-18)36-22-12-13-23-24(16-22)27(33)29(26(23)32)19-8-2-1-3-9-19/h1-16H,(H,28,31)

Standard InChI Key:  PJWQIKBJHDREAF-UHFFFAOYSA-N

Associated Targets(non-human)

NH(3)-dependent NAD(+) synthetase 43 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Bacillus anthracis 2936 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Properties

Molecular Weight: 479.45Molecular Weight (Monoisotopic): 479.1117AlogP: 5.44#Rotatable Bonds: 6
Polar Surface Area: 118.85Molecular Species: NEUTRALHBA: 6HBD: 1
#RO5 Violations: 1HBA (Lipinski): 9HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: 13.89CX Basic pKa: CX LogP: 5.11CX LogD: 5.11
Aromatic Rings: 4Heavy Atoms: 36QED Weighted: 0.22Np Likeness Score: -1.53

References

1. Moro WB, Yang Z, Kane TA, Brouillette CG, Brouillette WJ..  (2009)  Virtual screening to identify lead inhibitors for bacterial NAD synthetase (NADs).,  19  (7): [PMID:19249205] [10.1016/j.bmcl.2009.02.034]

Source