ID: ALA1717569
Chembl Id: CHEMBL1717569
PubChem CID: 135401457
Max Phase: Preclinical
Molecular Formula: C17H20N6O3
Molecular Weight: 356.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)C(=O)Nc1nc(O)c2c(n1)NCC(C)N2C(=O)c1cccnc1
Standard InChI: InChI=1S/C17H20N6O3/c1-9(2)14(24)21-17-20-13-12(15(25)22-17)23(10(3)7-19-13)16(26)11-5-4-6-18-8-11/h4-6,8-10H,7H2,1-3H3,(H3,19,20,21,22,24,25)
Standard InChI Key: SPVHOSYRPZXDBY-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 356.39 | Molecular Weight (Monoisotopic): 356.1597 | AlogP: 1.63 | #Rotatable Bonds: 3 |
| Polar Surface Area: 120.34 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.80 | CX Basic pKa: 3.49 | CX LogP: 1.55 | CX LogD: 1.55 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.76 | Np Likeness Score: -0.84 |
| 1. PubChem BioAssay data set, |
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