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ID: ALA1794229
Max Phase: Preclinical
Molecular Formula: C20H25N5O2
Molecular Weight: 367.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(CCn1cccn1)NC(=O)CCc1nnc(CCc2ccccc2)o1
Standard InChI: InChI=1S/C20H25N5O2/c1-16(12-15-25-14-5-13-21-25)22-18(26)9-11-20-24-23-19(27-20)10-8-17-6-3-2-4-7-17/h2-7,13-14,16H,8-12,15H2,1H3,(H,22,26)
Standard InChI Key: NHIQKKNRKYPURY-UHFFFAOYSA-N
Associated Targets(Human)
DNA polymerase iota 116820 Activities
DNA-(apurinic or apyrimidinic site) lyase 38016 Activities
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Associated Targets(non-human)
Replicative DNA helicase 4206 Activities
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Protein RecA 2211 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: 367.45 | Molecular Weight (Monoisotopic): 367.2008 | AlogP: 2.58 | #Rotatable Bonds: 10 |
| Polar Surface Area: 85.84 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.50 | CX LogP: 1.43 | CX LogD: 1.43 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.60 | Np Likeness Score: -1.73 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):