ID: ALA2048334
Chembl Id: CHEMBL2048334
PubChem CID: 70682009
Max Phase: Preclinical
Molecular Formula: C24H37BrO
Molecular Weight: 421.46
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@H](CCCBr)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Standard InChI: InChI=1S/C24H37BrO/c1-16(5-4-14-25)20-8-9-21-19-7-6-17-15-18(26)10-12-23(17,2)22(19)11-13-24(20,21)3/h15-16,19-22H,4-14H2,1-3H3/t16-,19+,20-,21+,22+,23+,24-/m1/s1
Standard InChI Key: UCTHAWBPJNZDQE-SVYVOUITSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 421.46 | Molecular Weight (Monoisotopic): 420.2028 | AlogP: 6.95 | #Rotatable Bonds: 4 |
| Polar Surface Area: 17.07 | Molecular Species: NEUTRAL | HBA: 1 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 1 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 6.61 | CX LogD: 6.61 |
| Aromatic Rings: ┄ | Heavy Atoms: 26 | QED Weighted: 0.45 | Np Likeness Score: 2.30 |
| 1. Johnston JB, Singh AA, Clary AA, Chen CK, Hayes PY, Chow S, De Voss JJ, Ortiz de Montellano PR.. (2012) Substrate analog studies of the ω-regiospecificity of Mycobacterium tuberculosis cholesterol metabolizing cytochrome P450 enzymes CYP124A1, CYP125A1 and CYP142A1., 20 (13): [PMID:22647881] [10.1016/j.bmc.2012.05.003] |
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