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ID: ALA182348
Max Phase: Preclinical
Molecular Formula: C14H11NO2
Molecular Weight: 225.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc2oc(=O)c3cc(N)ccc3c2c1
Standard InChI: InChI=1S/C14H11NO2/c1-8-2-5-13-11(6-8)10-4-3-9(15)7-12(10)14(16)17-13/h2-7H,15H2,1H3
Standard InChI Key: WZOQJGOOSNLIJE-UHFFFAOYSA-N
Associated Targets(Human)
Chymotrypsin C 381 Activities
Nitric-oxide synthase, brain 1786 Activities
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Nitric oxide synthase, inducible 1636 Activities
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Nitric-oxide synthase, endothelial 1452 Activities
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Associated Targets(non-human)
Human immunodeficiency virus type 1 protease 9113 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: 225.25 | Molecular Weight (Monoisotopic): 225.0790 | AlogP: 2.84 | #Rotatable Bonds: 0 |
| Polar Surface Area: 56.23 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.62 | CX LogP: 2.61 | CX LogD: 2.61 |
| Aromatic Rings: 3 | Heavy Atoms: 17 | QED Weighted: 0.36 | Np Likeness Score: -0.14 |
References
| 1. Garino C, Bihel F, Pietrancosta N, Laras Y, Quéléver G, Woo I, Klein P, Bain J, Boucher JL, Kraus JL.. (2005) New 2-bromomethyl-8-substituted-benzo[c]chromen-6-ones. Synthesis and biological properties., 15 (1): [PMID:15582426] [10.1016/j.bmcl.2004.10.018] |
Source
Source(1):