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ID: ALA1906115
Max Phase: Preclinical
Molecular Formula: C23H31ClN4O
Molecular Weight: 414.98
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O[C@@H]1CN(CC2CCCCC2)[C@@H](c2ccc(Cl)cc2)C[C@H]1n1cc(C2CC2)nn1
Standard InChI: InChI=1S/C23H31ClN4O/c24-19-10-8-18(9-11-19)21-12-22(28-14-20(25-26-28)17-6-7-17)23(29)15-27(21)13-16-4-2-1-3-5-16/h8-11,14,16-17,21-23,29H,1-7,12-13,15H2/t21-,22-,23-/m1/s1
Standard InChI Key: FRBFSROABWDIGK-DNVJHFABSA-N
Associated Targets(Human)
DNA polymerase eta 21678 Activities
Ataxin-2 54410 Activities
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Breast cancer type 1 susceptibility protein 15908 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Parathyroid hormone receptor 47172 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: 414.98 | Molecular Weight (Monoisotopic): 414.2186 | AlogP: 4.74 | #Rotatable Bonds: 5 |
| Polar Surface Area: 54.18 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.71 | CX LogP: 4.77 | CX LogD: 3.44 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.77 | Np Likeness Score: -0.77 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):