ID: ALA100401
Chembl Id: CHEMBL100401
PubChem CID: 44331569
Max Phase: Preclinical
Molecular Formula: C31H37N3O6
Molecular Weight: 547.65
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccccc1N1CCN(CCCOc2ccc(C(=O)Nc3ccccc3OCCCC(=O)O)cc2)CC1
Standard InChI: InChI=1S/C31H37N3O6/c1-38-29-11-5-3-9-27(29)34-20-18-33(19-21-34)17-7-23-39-25-15-13-24(14-16-25)31(37)32-26-8-2-4-10-28(26)40-22-6-12-30(35)36/h2-5,8-11,13-16H,6-7,12,17-23H2,1H3,(H,32,37)(H,35,36)
Standard InChI Key: LXAUKCJMLZTEBM-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: 547.65 | Molecular Weight (Monoisotopic): 547.2682 | AlogP: 4.78 | #Rotatable Bonds: 14 |
| Polar Surface Area: 100.57 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.91 | CX Basic pKa: 7.59 | CX LogP: 1.69 | CX LogD: 1.53 |
| Aromatic Rings: 3 | Heavy Atoms: 40 | QED Weighted: 0.28 | Np Likeness Score: -1.24 |
| 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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