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ID: ALA1618633
Max Phase: Preclinical
Molecular Formula: C19H23BrClNO3
Molecular Weight: 428.75
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(CNC(C)(C)CO)cc(Br)c1OCc1ccc(Cl)cc1
Standard InChI: InChI=1S/C19H23BrClNO3/c1-19(2,12-23)22-10-14-8-16(20)18(17(9-14)24-3)25-11-13-4-6-15(21)7-5-13/h4-9,22-23H,10-12H2,1-3H3
Standard InChI Key: VGDJMCOVGPXEGS-UHFFFAOYSA-N
Associated Targets(non-human)
skn-1 Protein skinhead-1 (1832 Activities)
hsp-16.2 Heat shock protein Hsp-16.2 (213 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: 428.75 | Molecular Weight (Monoisotopic): 427.0550 | AlogP: 4.55 | #Rotatable Bonds: 8 |
| Polar Surface Area: 50.72 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.70 | CX LogP: 4.32 | CX LogD: 3.00 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.65 | Np Likeness Score: -0.66 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):