ID: ALA218079
Chembl Id: CHEMBL218079
PubChem CID: 49797183
Max Phase: Preclinical
Molecular Formula: C23H30ClNO5
Molecular Weight: 399.49
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cccc(OC)c1OCCNC[C@H]1COc2cc3c(cc2O1)CCCC3.Cl
Standard InChI: InChI=1S/C23H29NO5.ClH/c1-25-19-8-5-9-20(26-2)23(19)27-11-10-24-14-18-15-28-21-12-16-6-3-4-7-17(16)13-22(21)29-18;/h5,8-9,12-13,18,24H,3-4,6-7,10-11,14-15H2,1-2H3;1H/t18-;/m0./s1
Standard InChI Key: KHWJVDNWRQSROE-FERBBOLQSA-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: 399.49 | Molecular Weight (Monoisotopic): 399.2046 | AlogP: 3.39 | #Rotatable Bonds: 8 |
| Polar Surface Area: 58.18 | Molecular Species: BASE | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.77 | CX LogP: 3.96 | CX LogD: 2.58 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.69 | Np Likeness Score: -0.06 |
| 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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