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ID: ALA3391751
Max Phase: Preclinical
Molecular Formula: C19H33NO
Molecular Weight: 291.48
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](N)CC[C@@H]12
Standard InChI: InChI=1S/C19H33NO/c1-18-9-7-13(21)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h12-17,21H,3-11,20H2,1-2H3/t12-,13-,14-,15-,16-,17-,18-,19-/m0/s1
Standard InChI Key: WDTAJXMIXADUTH-YSZCXEEOSA-N
Associated Targets(Human)
DNA polymerase iota 116820 Activities
Geminin 128009 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Molecule Features
| Natural Product: Yes | 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: 291.48 | Molecular Weight (Monoisotopic): 291.2562 | AlogP: 3.72 | #Rotatable Bonds: 0 |
| Polar Surface Area: 46.25 | Molecular Species: BASE | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.19 | CX LogP: 3.10 | CX LogD: 0.50 |
| Aromatic Rings: 0 | Heavy Atoms: 21 | QED Weighted: 0.71 | Np Likeness Score: 2.09 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):