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ID: ALA3190072
Max Phase: Preclinical
Molecular Formula: C20H18N4O3
Molecular Weight: 362.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC(=O)COc1cccc(/C=N/NC(=O)c2ccc(-n3cccc3)cc2)c1
Standard InChI: InChI=1S/C20H18N4O3/c21-19(25)14-27-18-5-3-4-15(12-18)13-22-23-20(26)16-6-8-17(9-7-16)24-10-1-2-11-24/h1-13H,14H2,(H2,21,25)(H,23,26)/b22-13+
Standard InChI Key: POHFOKYIFJGGSS-LPYMAVHISA-N
Associated Targets(Human)
DNA polymerase iota 116820 Activities
Geminin 128009 Activities
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Trace amine-associated receptor 1 1397 Activities
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Rap guanine nucleotide exchange factor 4 11476 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: 362.39 | Molecular Weight (Monoisotopic): 362.1379 | AlogP: 2.11 | #Rotatable Bonds: 7 |
| Polar Surface Area: 98.71 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.51 | CX Basic pKa: 1.70 | CX LogP: 2.44 | CX LogD: 2.44 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.50 | Np Likeness Score: -2.11 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):