ID: ALA327905
Chembl Id: CHEMBL327905
PubChem CID: 44325500
Max Phase: Preclinical
Molecular Formula: C20H25BrO3
Molecular Weight: 393.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc2c(c1CCC(Br)C(C)(C)O)C(=O)C(=O)C(C(C)C)=C2
Standard InChI: InChI=1S/C20H25BrO3/c1-11(2)15-10-13-7-6-12(3)14(17(13)19(23)18(15)22)8-9-16(21)20(4,5)24/h6-7,10-11,16,24H,8-9H2,1-5H3
Standard InChI Key: REGVXHGIAQRHEZ-UHFFFAOYSA-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: 393.32 | Molecular Weight (Monoisotopic): 392.0987 | AlogP: 4.27 | #Rotatable Bonds: 5 |
| Polar Surface Area: 54.37 | 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: 5.42 | CX LogD: 5.42 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.60 | Np Likeness Score: 1.57 |
| 1. Zhang JS, Ding J, Tang QM, Li M, Zhao M, Lu LJ, Chen LJ, Yuan ST.. (1999) Synthesis and antitumour activity of novel diterpenequinone salvicine and the analogs., 9 (18): [PMID:10509925] [10.1016/s0960-894x(99)00472-2] |
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