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ID: ALA471236
Max Phase: Preclinical
Molecular Formula: C27H17N3O6
Molecular Weight: 479.45
Molecule Type: Small molecule
Associated Items:
ID: ALA471236
Max Phase: Preclinical
Molecular Formula: C27H17N3O6
Molecular Weight: 479.45
Molecule Type: Small molecule
Associated Items:
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
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Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 479.45 | Molecular Weight (Monoisotopic): 479.1117 | AlogP: 5.44 | #Rotatable Bonds: 6 |
Polar Surface Area: 118.85 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
#RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: 13.89 | CX Basic pKa: | CX LogP: 5.11 | CX LogD: 5.11 |
Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.22 | Np Likeness Score: -1.53 |
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] |
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