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ID: ALA200485
Max Phase: Preclinical
Molecular Formula: C15H13NO3
Molecular Weight: 255.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ccc(C(=O)/C=C/c2ccc(O)c(O)c2)cc1
Standard InChI: InChI=1S/C15H13NO3/c16-12-5-3-11(4-6-12)13(17)7-1-10-2-8-14(18)15(19)9-10/h1-9,18-19H,16H2/b7-1+
Standard InChI Key: KQQGVWUAXRLELD-LREOWRDNSA-N
Associated Targets(Human)
CCRF-CEM (65223 Activities)
Associated Targets(non-human)
amyS Alpha-amylase (22 Activities)
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BMY1 Beta-amylase (20 Activities)
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Human immunodeficiency virus 1 (70413 Activities)
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pol Human immunodeficiency virus type 1 reverse transcriptase (18245 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: 255.27 | Molecular Weight (Monoisotopic): 255.0895 | AlogP: 2.58 | #Rotatable Bonds: 3 |
| Polar Surface Area: 83.55 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.00 | CX Basic pKa: 3.07 | CX LogP: 2.45 | CX LogD: 2.44 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.34 | Np Likeness Score: 0.51 |
References
| 1. Seo WD, Kim JH, Kang JE, Ryu HW, Curtis-Long MJ, Lee HS, Yang MS, Park KH.. (2005) Sulfonamide chalcone as a new class of alpha-glucosidase inhibitors., 15 (24): [PMID:16202584] [10.1016/j.bmcl.2005.08.087] |
| 2. Bodiwala HS, Sabde S, Gupta P, Mukherjee R, Kumar R, Garg P, Bhutani KK, Mitra D, Singh IP.. (2011) Design and synthesis of caffeoyl-anilides as portmanteau inhibitors of HIV-1 integrase and CCR5., 19 (3): [PMID:21227704] [10.1016/j.bmc.2010.12.031] |
Source
Source(1):