| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA511149
Max Phase: Preclinical
Molecular Formula: C24H17ClN6O3
Molecular Weight: 472.89
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1onc(-c2ccccc2)c1NC(=O)Nc1ccc(Oc2ncnc3cc(Cl)ccc23)nc1
Standard InChI: InChI=1S/C24H17ClN6O3/c1-14-21(22(31-34-14)15-5-3-2-4-6-15)30-24(32)29-17-8-10-20(26-12-17)33-23-18-9-7-16(25)11-19(18)27-13-28-23/h2-13H,1H3,(H2,29,30,32)
Standard InChI Key: OGUSRJZJVYWZDE-UHFFFAOYSA-N
Associated Targets(non-human)
NH(3)-dependent NAD(+) synthetase 43 Activities
Bacillus anthracis 2936 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 472.89 | Molecular Weight (Monoisotopic): 472.1051 | AlogP: 6.08 | #Rotatable Bonds: 5 |
| Polar Surface Area: 115.06 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.30 | CX Basic pKa: 1.41 | CX LogP: 5.24 | CX LogD: 5.19 |
| Aromatic Rings: 5 | Heavy Atoms: 34 | QED Weighted: 0.32 | Np Likeness Score: -1.92 |
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
Source(1):