ID: ALA3343997
Chembl Id: CHEMBL3343997
PubChem CID: 46974140
Max Phase: Preclinical
Molecular Formula: C20H18N6O3
Molecular Weight: 390.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CNc1cc(CCNC(=O)c2ccc3oc(O)nc3c2)nc(-c2ccncc2)n1
Standard InChI: InChI=1S/C20H18N6O3/c1-21-17-11-14(24-18(26-17)12-4-7-22-8-5-12)6-9-23-19(27)13-2-3-16-15(10-13)25-20(28)29-16/h2-5,7-8,10-11H,6,9H2,1H3,(H,23,27)(H,25,28)(H,21,24,26)
Standard InChI Key: AISYNKSKGHMIHC-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 390.40 | Molecular Weight (Monoisotopic): 390.1440 | AlogP: 2.40 | #Rotatable Bonds: 6 |
| Polar Surface Area: 126.06 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.90 | CX Basic pKa: 5.93 | CX LogP: 2.33 | CX LogD: 2.21 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.46 | Np Likeness Score: -1.57 |
| 1. Janupally R, Jeankumar VU, Bobesh KA, Soni V, Devi PB, Pulla VK, Suryadevara P, Chennubhotla KS, Kulkarni P, Yogeeswari P, Sriram D.. (2014) Structure-guided design and development of novel benzimidazole class of compounds targeting DNA gyraseB enzyme of Staphylococcus aureus., 22 (21): [PMID:25288496] [10.1016/j.bmc.2014.09.008] |
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