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ID: ALA1580486
Max Phase: Preclinical
Molecular Formula: C16H23BrN2O
Molecular Weight: 339.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1CCCCN1CCCNC(=O)c1ccc(Br)cc1
Standard InChI: InChI=1S/C16H23BrN2O/c1-13-5-2-3-11-19(13)12-4-10-18-16(20)14-6-8-15(17)9-7-14/h6-9,13H,2-5,10-12H2,1H3,(H,18,20)
Standard InChI Key: XWZBPBKCBQOBBT-UHFFFAOYSA-N
Associated Targets(Human)
EYA2 Tbio Eyes absent homolog 2 (5884 Activities)
POLI Tchem DNA polymerase iota (116820 Activities)
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CGA Tbio Glycoprotein hormones alpha chain (29278 Activities)
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Associated Targets(non-human)
CCT2 T-complex protein 1 subunit beta (5007 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: 339.28 | Molecular Weight (Monoisotopic): 338.0994 | AlogP: 3.44 | #Rotatable Bonds: 5 |
| Polar Surface Area: 32.34 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.46 | CX LogP: 3.16 | CX LogD: 1.11 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.83 | Np Likeness Score: -1.44 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):