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ID: ALA2326877
Max Phase: Preclinical
Molecular Formula: C24H15N3O3S
Molecular Weight: 425.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1NC(=S)NC(=O)C1=Cc1cn(C(=O)c2cccc3ccccc23)c2ccccc12
Standard InChI: InChI=1S/C24H15N3O3S/c28-21-19(22(29)26-24(31)25-21)12-15-13-27(20-11-4-3-9-17(15)20)23(30)18-10-5-7-14-6-1-2-8-16(14)18/h1-13H,(H2,25,26,28,29,31)
Standard InChI Key: RWECERWMOSPKHW-UHFFFAOYSA-N
Associated Targets(Human)
HOP-92 41141 Activities
MOLT-4 49676 Activities
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NCI/ADR-RES 33767 Activities
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OVCAR-3 48710 Activities
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MDA-MB-435 38290 Activities
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M14 47487 Activities
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LOX IMVI 44321 Activities
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SF-539 44845 Activities
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SF-268 49410 Activities
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HCT-15 51914 Activities
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HCT-116 91556 Activities
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UO-31 46270 Activities
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SR 39847 Activities
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K562 73714 Activities
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HL-60(TB) 4309 Activities
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CCRF-CEM 65223 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: 425.47 | Molecular Weight (Monoisotopic): 425.0834 | AlogP: 3.40 | #Rotatable Bonds: 2 |
| Polar Surface Area: 80.20 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.44 | CX Basic pKa: | CX LogP: 3.94 | CX LogD: 3.66 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.29 | Np Likeness Score: -1.07 |
References
| 1. Penthala NR, Ponugoti PR, Kasam V, Crooks PA.. (2013) 5-((1-Aroyl-1H-indol-3-yl)methylene)-2-thioxodihydropyrimidine-4,6(1H,5H)-diones as potential anticancer agents with anti-inflammatory properties., 23 (5): [PMID:23339966] [10.1016/j.bmcl.2012.12.053] |
Source
Source(1):