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ID: ALA3391770
Max Phase: Preclinical
Molecular Formula: C19H31BrO2
Molecular Weight: 371.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)[C@H](Br)C[C@@H]12
Standard InChI: InChI=1S/C19H31BrO2/c1-18-7-5-12(21)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(20)17(19)22/h11-17,21-22H,3-10H2,1-2H3/t11-,12-,13+,14-,15-,16+,17-,18-,19-/m0/s1
Standard InChI Key: LQLVHJDLPXFYPF-CJZYGSATSA-N
Associated Targets(Human)
GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 21853 Activities
TAR DNA-binding protein 43 40113 Activities
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Rap guanine nucleotide exchange factor 3 15528 Activities
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 371.36 | Molecular Weight (Monoisotopic): 370.1507 | AlogP: 4.12 | #Rotatable Bonds: 0 |
| Polar Surface Area: 40.46 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.79 | CX Basic pKa: | CX LogP: 3.67 | CX LogD: 3.67 |
| Aromatic Rings: 0 | Heavy Atoms: 22 | QED Weighted: 0.63 | Np Likeness Score: 2.24 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):