ID: ALA2048333
Chembl Id: CHEMBL2048333
PubChem CID: 70688387
Max Phase: Preclinical
Molecular Formula: C26H41BrO
Molecular Weight: 449.52
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(Br)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Standard InChI: InChI=1S/C26H41BrO/c1-17(6-5-7-18(2)27)22-10-11-23-21-9-8-19-16-20(28)12-14-25(19,3)24(21)13-15-26(22,23)4/h16-18,21-24H,5-15H2,1-4H3/t17-,18?,21+,22-,23+,24+,25+,26-/m1/s1
Standard InChI Key: SAEQVUWAEWKYEU-VRPZDKJBSA-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: 449.52 | Molecular Weight (Monoisotopic): 448.2341 | AlogP: 7.72 | #Rotatable Bonds: 5 |
| 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: 7.47 | CX LogD: 7.47 |
| Aromatic Rings: ┄ | Heavy Atoms: 28 | QED Weighted: 0.39 | Np Likeness Score: 2.22 |
| 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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