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ID: ALA1736394
Max Phase: Preclinical
Molecular Formula: C14H12N4O3
Molecular Weight: 284.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)Cn1cnc2c(OCc3ccccc3)ncnc21
Standard InChI: InChI=1S/C14H12N4O3/c19-11(20)6-18-9-17-12-13(18)15-8-16-14(12)21-7-10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H,19,20)
Standard InChI Key: NLZLQIRQXXJHJQ-UHFFFAOYSA-N
Associated Targets(Human)
Tumor susceptibility gene 101 protein 2874 Activities
Chromobox protein homolog 1 92434 Activities
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Geminin 128009 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: 284.27 | Molecular Weight (Monoisotopic): 284.0909 | AlogP: 1.49 | #Rotatable Bonds: 5 |
| Polar Surface Area: 90.13 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.44 | CX Basic pKa: 2.47 | CX LogP: 1.19 | CX LogD: -1.86 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.76 | Np Likeness Score: -0.96 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):