ID: ALA322155
Chembl Id: CHEMBL322155
PubChem CID: 44331853
Max Phase: Preclinical
Molecular Formula: C23H28N6O5
Molecular Weight: 468.51
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(/C=C(\C)C(=O)N[C@H]2C(O)[C@H](n3cnc4c(N(C)C)ncnc43)O[C@@H]2CO)cc1
Standard InChI: InChI=1S/C23H28N6O5/c1-13(9-14-5-7-15(33-4)8-6-14)22(32)27-17-16(10-30)34-23(19(17)31)29-12-26-18-20(28(2)3)24-11-25-21(18)29/h5-9,11-12,16-17,19,23,30-31H,10H2,1-4H3,(H,27,32)/b13-9+/t16-,17-,19?,23-/m1/s1
Standard InChI Key: BJXDTKDCQFOZOF-WBMRUQKWSA-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: 468.51 | Molecular Weight (Monoisotopic): 468.2121 | AlogP: 0.74 | #Rotatable Bonds: 7 |
| Polar Surface Area: 134.86 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.84 | CX Basic pKa: 4.62 | CX LogP: 1.16 | CX LogD: 1.16 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.43 | Np Likeness Score: 0.33 |
| 1. Hecker SJ, Lilley SC, Minich ML, Werner KM. (1993) Application of hygromycin a structure activity relationships to the antibiotic A201A., 3 (2): [10.1016/S0960-894X(01)80896-9] |
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