ID: ALA385371
Chembl Id: CHEMBL385371
PubChem CID: 11994672
Max Phase: Preclinical
Molecular Formula: C26H30ClNO4
Molecular Weight: 419.52
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc2ccccc2c1OCCNC[C@H]1COc2cc3c(cc2O1)CCCC3.Cl
Standard InChI: InChI=1S/C26H29NO4.ClH/c1-28-23-11-10-18-6-4-5-9-22(18)26(23)29-13-12-27-16-21-17-30-24-14-19-7-2-3-8-20(19)15-25(24)31-21;/h4-6,9-11,14-15,21,27H,2-3,7-8,12-13,16-17H2,1H3;1H/t21-;/m0./s1
Standard InChI Key: BXAUNYRCMJYSAD-BOXHHOBZSA-N
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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: 419.52 | Molecular Weight (Monoisotopic): 419.2097 | AlogP: 4.54 | #Rotatable Bonds: 7 |
| Polar Surface Area: 48.95 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.78 | CX LogP: 5.11 | CX LogD: 3.72 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.57 | Np Likeness Score: -0.02 |
| 1. Pallavicini M, Budriesi R, Fumagalli L, Ioan P, Chiarini A, Bolchi C, Ugenti MP, Colleoni S, Gobbi M, Valoti E.. (2006) WB4101-related compounds: new, subtype-selective alpha1-adrenoreceptor antagonists (or inverse agonists?)., 49 (24): [PMID:17125266] [10.1021/jm060358r] |
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