ID: ALA298513
Chembl Id: CHEMBL298513
PubChem CID: 44298034
Max Phase: Preclinical
Molecular Formula: C19H25BrO3
Molecular Weight: 381.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC12CC[C@]3(OCc4cccc(Br)c4)CC1CCC[C@@]2(CO)O3
Standard InChI: InChI=1S/C19H25BrO3/c1-17-8-9-19(22-12-14-4-2-6-16(20)10-14)11-15(17)5-3-7-18(17,13-21)23-19/h2,4,6,10,15,21H,3,5,7-9,11-13H2,1H3/t15?,17?,18-,19+/m0/s1
Standard InChI Key: DFRVMDQTYMURIH-SOTJZCEJSA-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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 381.31 | Molecular Weight (Monoisotopic): 380.0987 | AlogP: 4.41 | #Rotatable Bonds: 4 |
| Polar Surface Area: 38.69 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.23 | CX LogD: 4.23 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.84 | Np Likeness Score: 1.21 |
| 1. Schow S, Rossignol D, Lund A, Schnee M. (1997) Batrachotoxin binding site antagonists, 7 (2): [10.1016/S0960-894X(96)00596-3] |
Source(1):
