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ID: ALA2424735
Max Phase: Preclinical
Molecular Formula: C16H17ClN2O3
Molecular Weight: 320.78
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1C(Cl)=C(N2CCN(CCO)CC2)C(=O)c2ccccc21
Standard InChI: InChI=1S/C16H17ClN2O3/c17-13-14(19-7-5-18(6-8-19)9-10-20)16(22)12-4-2-1-3-11(12)15(13)21/h1-4,20H,5-10H2
Standard InChI Key: QCKCFGHOQMRVOB-UHFFFAOYSA-N
Associated Targets(non-human)
Escherichia coli 133304 Activities
Aspergillus niger 16508 Activities
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Yamadazyma tenuis 183 Activities
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Staphylococcus aureus 210822 Activities
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Mycobacterium 258 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
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Mechanisms of Action
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Properties
| Molecular Weight: 320.78 | Molecular Weight (Monoisotopic): 320.0928 | AlogP: 1.13 | #Rotatable Bonds: 3 |
| Polar Surface Area: 60.85 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.11 | CX LogP: 0.70 | CX LogD: 0.70 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.90 | Np Likeness Score: -0.63 |
References
| 1. Ibis C, Tuyun AF, Bahar H, Ayla SS, Stasevych MV, Musyanovych RY, Komarovska-Porokhnyavets O, Novikov V. (2013) Nucleophilic substitution reactions of 1,4-naphthoquinone and biologic properties of novel S-, S,S-, N-, and N,S-substituted 1,4-naphthoquinone derivatives, [10.1007/s00044-013-0806-y] |
Source
Source(1):