| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4456536
Max Phase: Preclinical
Molecular Formula: C9H16N6O2
Molecular Weight: 240.27
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NN
Standard InChI: InChI=1S/C9H16N6O2/c10-2-1-8(16)14-7(9(17)15-11)3-6-4-12-5-13-6/h4-5,7H,1-3,10-11H2,(H,12,13)(H,14,16)(H,15,17)/t7-/m0/s1
Standard InChI Key: BNGHRGOAYYNAPW-ZETCQYMHSA-N
Associated Targets(non-human)
PC-12 7051 Activities
Meriones unguiculatus 417 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 240.27 | Molecular Weight (Monoisotopic): 240.1335 | AlogP: -2.22 | #Rotatable Bonds: 6 |
| Polar Surface Area: 138.92 | Molecular Species: BASE | HBA: 5 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.04 | CX Basic pKa: 9.12 | CX LogP: -2.98 | CX LogD: -4.74 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.22 | Np Likeness Score: -0.49 |
References
| 1. Noguchi K, Ali TFS, Miyoshi J, Orito K, Negoto T, Biswas T, Taira N, Koga R, Okamoto Y, Fujita M, Otsuka M, Morioka M.. (2019) Neuroprotective effects of a novel carnosine-hydrazide derivative on hippocampal CA1 damage after transient cerebral ischemia., 163 [PMID:30522055] [10.1016/j.ejmech.2018.11.060] |
Source
Source(1):