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ID: ALA2414432
Max Phase: Preclinical
Molecular Formula: C19H25N3O2
Molecular Weight: 327.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(N)nc(COc2cccc(OCC3CCNCC3)c2)c1
Standard InChI: InChI=1S/C19H25N3O2/c1-14-9-16(22-19(20)10-14)13-24-18-4-2-3-17(11-18)23-12-15-5-7-21-8-6-15/h2-4,9-11,15,21H,5-8,12-13H2,1H3,(H2,20,22)
Standard InChI Key: PXVODVINMZHSGT-UHFFFAOYSA-N
Associated Targets(non-human)
Nitric oxide synthase, inducible 3573 Activities
Nitric-oxide synthase, endothelial 692 Activities
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Nitric-oxide synthase, brain 2987 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: 327.43 | Molecular Weight (Monoisotopic): 327.1947 | AlogP: 2.93 | #Rotatable Bonds: 6 |
| Polar Surface Area: 69.40 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.35 | CX LogP: 2.63 | CX LogD: -0.18 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.85 | Np Likeness Score: -0.73 |
References
| 1. Jing Q, Li H, Fang J, Roman LJ, Martásek P, Poulos TL, Silverman RB.. (2013) In search of potent and selective inhibitors of neuronal nitric oxide synthase with more simple structures., 21 (17): [PMID:23867386] [10.1016/j.bmc.2013.06.014] |
Source
Source(1):