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ID: ALA4592844
Max Phase: Preclinical
Molecular Formula: C18H12N4S3
Molecular Weight: 380.52
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C#CCSc1nc(Sc2nccs2)c(C#N)c(-c2ccc(C)cc2)n1
Standard InChI: InChI=1S/C18H12N4S3/c1-3-9-23-17-21-15(13-6-4-12(2)5-7-13)14(11-19)16(22-17)25-18-20-8-10-24-18/h1,4-8,10H,9H2,2H3
Standard InChI Key: MWSXYCQFZOWAIP-UHFFFAOYSA-N
Associated Targets(Human)
KYSE-70 cell line 224 Activities
PC-9 1037 Activities
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SMMC-7721 5516 Activities
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PC-3 62116 Activities
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MCF7 126967 Activities
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DCN1-like protein 1 571 Activities
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DCN1-like protein 2 6 Activities
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DCN1-like protein 3 8 Activities
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DCN1-like protein 4 6 Activities
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DCN1-like protein 5 6 Activities
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NEDD8-activating enzyme E1 catalytic subunit 128 Activities
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DCN1-like protein 1/NEDD8-conjugating enzyme Ubc12 236 Activities
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NCI-H1975 4994 Activities
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TE-1 337 Activities
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KYSE-140 139 Activities
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ECa-109 cell line 1254 Activities
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GES1 603 Activities
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L02 4864 Activities
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A549 127892 Activities
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Associated Targets(non-human)
Fibroblast of cardiac tissue 19 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 380.52 | Molecular Weight (Monoisotopic): 380.0224 | AlogP: 4.66 | #Rotatable Bonds: 5 |
| Polar Surface Area: 62.46 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.19 | CX LogP: 6.01 | CX LogD: 6.01 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.28 | Np Likeness Score: -2.06 |
References
| 1. Zhou W, Ma L, Ding L, Guo Q, He Z, Yang J, Qiao H, Li L, Yang J, Yu S, Zhao L, Wang S, Liu HM, Suo Z, Zhao W.. (2019) Potent 5-Cyano-6-phenyl-pyrimidin-Based Derivatives Targeting DCN1-UBE2M Interaction., 62 (11): [PMID:31157974] [10.1021/acs.jmedchem.9b00003] |
| 2. He ZX, An Q, Wei B, Zhou WJ, Wei BF, Gong YP, Zhang X, Gao G, Dong GJ, Huo JL, Zhang XH, Yang FF, Liu HM, Ma LY, Zhao W.. (2022) Discovery of Potent and Selective 2-(Benzylthio)pyrimidine-based DCN1-UBC12 Inhibitors for Anticardiac Fibrotic Effects., 65 (1.0): [PMID:34939411] [10.1021/acs.jmedchem.1c01207] |
Source
Source(1):