ID: ALA4217057
Chembl Id: CHEMBL4217057
PubChem CID: 132938095
Max Phase: Preclinical
Molecular Formula: C12H20N6O
Molecular Weight: 264.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N=C(N)NCCC[C@H](N)C(=O)NCc1cccnc1
Standard InChI: InChI=1S/C12H20N6O/c13-10(4-2-6-17-12(14)15)11(19)18-8-9-3-1-5-16-7-9/h1,3,5,7,10H,2,4,6,8,13H2,(H,18,19)(H4,14,15,17)/t10-/m0/s1
Standard InChI Key: QOPXNZJKBWLKHN-JTQLQIEISA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 264.33 | Molecular Weight (Monoisotopic): 264.1699 | AlogP: -0.71 | #Rotatable Bonds: 7 |
| Polar Surface Area: 129.91 | Molecular Species: BASE | HBA: 4 | HBD: 5 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 12.16 | CX LogP: -1.57 | CX LogD: -4.72 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.25 | Np Likeness Score: -0.51 |
| 1. Fernandez Diaz-Rullo F, Zamberlan F, Mewis RE, Fekete M, Broche L, Cheyne LA, Dall'Angelo S, Duckett SB, Dawson D, Zanda M.. (2017) Synthesis and hyperpolarisation of eNOS substrates for quantification of NO production by 1H NMR spectroscopy., 25 (10): [PMID:28365086] [10.1016/j.bmc.2017.03.041] |
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