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ID: ALA458128
Max Phase: Preclinical
Molecular Formula: C15H23Br
Molecular Weight: 283.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1=CC[C@@]2(CC1)C(C)=CC[C@@H](Br)C2(C)C
Standard InChI: InChI=1S/C15H23Br/c1-11-7-9-15(10-8-11)12(2)5-6-13(16)14(15,3)4/h5,7,13H,6,8-10H2,1-4H3/t13-,15-/m1/s1
Standard InChI Key: FATUEZUBMFMGFR-UKRRQHHQSA-N
Associated Targets(non-human)
Molecule Features
| Natural Product: Yes | 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 283.25 | Molecular Weight (Monoisotopic): 282.0983 | AlogP: 5.24 | #Rotatable Bonds: 0 |
| Polar Surface Area: 0.00 | Molecular Species: | HBA: 0 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 0 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.78 | CX LogD: 4.78 |
| Aromatic Rings: 0 | Heavy Atoms: 16 | QED Weighted: 0.42 | Np Likeness Score: 3.10 |
References
| 1. König GM, Wright AD.. (1997) Laurencia rigida: chemical investigations of its antifouling dichloromethane extract., 60 (10): [PMID:9358636] [10.1021/np970181r] |
