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ID: ALA2430145
Max Phase: Preclinical
Molecular Formula: C16H22N4O2
Molecular Weight: 302.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(N)nc(COCCOCc2cc(C)cc(N)n2)c1
Standard InChI: InChI=1S/C16H22N4O2/c1-11-5-13(19-15(17)7-11)9-21-3-4-22-10-14-6-12(2)8-16(18)20-14/h5-8H,3-4,9-10H2,1-2H3,(H2,17,19)(H2,18,20)
Standard InChI Key: RTFXDSAWXAMDCZ-UHFFFAOYSA-N
Associated Targets(non-human)
Nitric-oxide synthase, brain 2987 Activities
Nitric-oxide synthase, endothelial 692 Activities
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Nitric oxide synthase, inducible 3573 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: 302.38 | Molecular Weight (Monoisotopic): 302.1743 | AlogP: 1.99 | #Rotatable Bonds: 7 |
| Polar Surface Area: 96.28 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.03 | CX LogP: 1.81 | CX LogD: 1.72 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.76 | Np Likeness Score: -0.52 |
References
| 1. Jing Q, Li H, Chreifi G, Roman LJ, Martásek P, Poulos TL, Silverman RB.. (2013) Chiral linkers to improve selectivity of double-headed neuronal nitric oxide synthase inhibitors., 23 (20): [PMID:23993333] [10.1016/j.bmcl.2013.08.034] |
Source
Source(1):