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ID: ALA182305
Max Phase: Preclinical
Molecular Formula: C5H10N2
Molecular Weight: 98.15
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1CCC(N)=N1
Standard InChI: InChI=1S/C5H10N2/c1-4-2-3-5(6)7-4/h4H,2-3H2,1H3,(H2,6,7)
Standard InChI Key: DDQFWSHGBVMBEM-UHFFFAOYSA-N
Associated Targets(Human)
Nitric oxide sythases; iNOS & nNOS 685 Activities
Nitric oxide synthase, inducible 1636 Activities
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Nitric-oxide synthase, endothelial 1452 Activities
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Nitric-oxide synthase, brain 1786 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: 98.15 | Molecular Weight (Monoisotopic): 98.0844 | AlogP: 0.53 | #Rotatable Bonds: 0 |
| Polar Surface Area: 38.38 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 11.49 | CX LogP: -0.09 | CX LogD: -2.50 |
| Aromatic Rings: 0 | Heavy Atoms: 7 | QED Weighted: 0.47 | Np Likeness Score: 0.59 |
References
| 1. Shankaran K, Donnelly KL, Shah SK, Guthikonda RN, MacCoss M, Humes JL, Pacholok SG, Grant SK, Kelly TM, Wong KK.. (2004) Evaluation of pyrrolidin-2-imines and 1,3-thiazolidin-2-imines as inhibitors of nitric oxide synthase., 14 (17): [PMID:15357988] [10.1016/j.bmcl.2004.06.033] |
Source
Source(1):