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ID: ALA286404
Max Phase: Preclinical
Molecular Formula: C16H13NO2S
Molecular Weight: 283.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)c1[nH]c2ccccc2c1Sc1ccccc1
Standard InChI: InChI=1S/C16H13NO2S/c1-19-16(18)14-15(20-11-7-3-2-4-8-11)12-9-5-6-10-13(12)17-14/h2-10,17H,1H3
Standard InChI Key: ZFFZRQNMJVPVBG-UHFFFAOYSA-N
Associated Targets(Human)
MT4 17854 Activities
Tubulin 5180 Activities
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MCF7 126967 Activities
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Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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Eukaryotic translation initiation factor 4H 242 Activities
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Polyadenylate-binding protein 1 2615 Activities
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Regulator of G-protein signaling 4 13867 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Muscleblind-like protein 1 34431 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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Associated Targets(non-human)
Human immunodeficiency virus type 1 protease 9113 Activities
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T-complex protein 1 subunit beta 5007 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: 283.35 | Molecular Weight (Monoisotopic): 283.0667 | AlogP: 4.11 | #Rotatable Bonds: 3 |
| Polar Surface Area: 42.09 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.54 | CX Basic pKa: | CX LogP: 4.18 | CX LogD: 4.18 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.74 | Np Likeness Score: -0.69 |
References
| 1. Williams TM, Ciccarone TM, MacTough SC, Rooney CS, Balani SK, Condra JH, Emini EA, Goldman ME, Greenlee WJ, Kauffman LR.. (1993) 5-chloro-3-(phenylsulfonyl)indole-2-carboxamide: a novel, non-nucleoside inhibitor of HIV-1 reverse transcriptase., 36 (9): [PMID:7683725] [10.1021/jm00061a022] |
| 2. De Martino G, La Regina G, Coluccia A, Edler MC, Barbera MC, Brancale A, Wilcox E, Hamel E, Artico M, Silvestri R.. (2004) Arylthioindoles, potent inhibitors of tubulin polymerization., 47 (25): [PMID:15566282] [10.1021/jm049360d] |
| 3. PubChem BioAssay data set, |
| 4. PubChem BioAssay data set, |
Source
Source(2):