ID: ALA539174
Chembl Id: CHEMBL539174
PubChem CID: 44331922
Max Phase: Preclinical
Molecular Formula: C38H43N3O6
Molecular Weight: 637.78
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccccc1N1CCN(CCC(Oc2ccc(C(=O)Nc3ccccc3OCCCC(=O)O)cc2)c2cccc(C)c2)CC1
Standard InChI: InChI=1S/C38H43N3O6/c1-28-9-7-10-30(27-28)34(20-21-40-22-24-41(25-23-40)33-12-4-6-14-36(33)45-2)47-31-18-16-29(17-19-31)38(44)39-32-11-3-5-13-35(32)46-26-8-15-37(42)43/h3-7,9-14,16-19,27,34H,8,15,20-26H2,1-2H3,(H,39,44)(H,42,43)
Standard InChI Key: NTVHQLDQZALQSO-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 |
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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: 637.78 | Molecular Weight (Monoisotopic): 637.3152 | AlogP: 6.83 | #Rotatable Bonds: 15 |
| Polar Surface Area: 100.57 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.90 | CX Basic pKa: 7.91 | CX LogP: 3.98 | CX LogD: 3.89 |
| Aromatic Rings: 4 | Heavy Atoms: 47 | QED Weighted: 0.14 | Np Likeness Score: -1.03 |
| 1. Yoshida K, Horikoshi Y, Eta M, Chikazawa J, Ogishima M, Fukuda Y, Sato H.. (1998) Synthesis of benzanilide derivatives as dual acting agents with alpha 1-adrenoceptor antagonistic action and steroid 5-alpha reductase inhibitory activity., 8 (21): [PMID:9873656] [10.1016/s0960-894x(98)00538-1] |
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