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ID: ALA3214000
Max Phase: Preclinical
Molecular Formula: C15H17N9O2
Molecular Weight: 355.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C(=N\NC(=O)c1nnn(-c2nonc2N)c1C(C)C)c1ccncc1
Standard InChI: InChI=1S/C15H17N9O2/c1-8(2)12-11(19-23-24(12)14-13(16)21-26-22-14)15(25)20-18-9(3)10-4-6-17-7-5-10/h4-8H,1-3H3,(H2,16,21)(H,20,25)/b18-9+
Standard InChI Key: AXXKSUFRPSDZDO-GIJQJNRQSA-N
Associated Targets(Human)
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
Nuclear factor erythroid 2-related factor 2 95332 Activities
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DNA polymerase iota 116820 Activities
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Associated Targets(non-human)
Heat shock factor protein 1 5445 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: 355.36 | Molecular Weight (Monoisotopic): 355.1505 | AlogP: 0.90 | #Rotatable Bonds: 5 |
| Polar Surface Area: 150.00 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.73 | CX Basic pKa: 4.17 | CX LogP: 0.72 | CX LogD: 0.70 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.51 | Np Likeness Score: -2.31 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):