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ID: ALA3309415
Max Phase: Preclinical
Molecular Formula: C23H21NO6S
Molecular Weight: 439.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)[C@H](Cc1ccccc1)NC(=O)CSC1=CC(=O)c2cccc(OC)c2C1=O
Standard InChI: InChI=1S/C23H21NO6S/c1-29-18-10-6-9-15-17(25)12-19(22(27)21(15)18)31-13-20(26)24-16(23(28)30-2)11-14-7-4-3-5-8-14/h3-10,12,16H,11,13H2,1-2H3,(H,24,26)/t16-/m0/s1
Standard InChI Key: LDKDIBGLTNRCMJ-INIZCTEOSA-N
Associated Targets(Human)
HeLa (62764 Activities)
SAS (201 Activities)
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Associated Targets(non-human)
Staphylococcus aureus (210822 Activities)
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Pseudomonas aeruginosa (123386 Activities)
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Candida albicans (78123 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: 439.49 | Molecular Weight (Monoisotopic): 439.1090 | AlogP: 2.59 | #Rotatable Bonds: 8 |
| Polar Surface Area: 98.77 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.75 | CX Basic pKa: | CX LogP: 2.15 | CX LogD: 2.15 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.63 | Np Likeness Score: -0.03 |
References
| 1. Sreelatha T, Kandhasamy S, Dinesh R, Shruthy S, Shweta S, Mukesh D, Karunagaran D, Balaji R, Mathivanan N, Perumal PT.. (2014) Synthesis and SAR study of novel anticancer and antimicrobial naphthoquinone amide derivatives., 24 (15): [PMID:24913712] [10.1016/j.bmcl.2014.04.080] |
Source
Source(1):