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ID: ALA4449638
Max Phase: Preclinical
Molecular Formula: C9H19N3O3
Molecular Weight: 217.27
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COCCC(=N)NCCC[C@H](N)C(=O)O
Standard InChI: InChI=1S/C9H19N3O3/c1-15-6-4-8(11)12-5-2-3-7(10)9(13)14/h7H,2-6,10H2,1H3,(H2,11,12)(H,13,14)/t7-/m0/s1
Standard InChI Key: XLCKAWPROVLSJX-ZETCQYMHSA-N
Associated Targets(Human)
N(G),N(G)-dimethylarginine dimethylaminohydrolase 1 231 Activities
Nitric-oxide synthase, brain 1786 Activities
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Nitric-oxide synthase, endothelial 1452 Activities
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Nitric oxide synthase, inducible 1636 Activities
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Associated Targets(non-human)
Arginase-1 70 Activities
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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: 217.27 | Molecular Weight (Monoisotopic): 217.1426 | AlogP: -0.22 | #Rotatable Bonds: 8 |
| Polar Surface Area: 108.43 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.30 | CX Basic pKa: 12.15 | CX LogP: -2.83 | CX LogD: -4.60 |
| Aromatic Rings: 0 | Heavy Atoms: 15 | QED Weighted: 0.26 | Np Likeness Score: 0.53 |
References
| 1. Lunk I, Litty FA, Hennig S, Vetter IR, Kotthaus J, Altmann KS, Ott G, Havemeyer A, Carrillo García C, Clement B, Schade D.. (2020) Discovery of N-(4-Aminobutyl)-N'-(2-methoxyethyl)guanidine as the First Selective, Nonamino Acid, Catalytic Site Inhibitor of Human Dimethylarginine Dimethylaminohydrolase-1 (hDDAH-1)., 63 (1): [PMID:31841335] [10.1021/acs.jmedchem.9b01230] |
Source
Source(1):