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ID: ALA4284985
Max Phase: Preclinical
Molecular Formula: C22H22N6O3S
Molecular Weight: 450.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)C1=C(CSc2nnnn2-c2ccccc2)N(C)C(=O)NC1c1ccccc1
Standard InChI: InChI=1S/C22H22N6O3S/c1-3-31-20(29)18-17(27(2)21(30)23-19(18)15-10-6-4-7-11-15)14-32-22-24-25-26-28(22)16-12-8-5-9-13-16/h4-13,19H,3,14H2,1-2H3,(H,23,30)
Standard InChI Key: WRHATOGQZKFOFO-UHFFFAOYSA-N
Associated Targets(Human)
HL-60(TB) 4309 Activities
SR 39847 Activities
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MOLT-4 49676 Activities
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K562 73714 Activities
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NCI-H322M 45589 Activities
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NCI-H522 44358 Activities
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HCT-116 91556 Activities
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HCT-15 51914 Activities
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SF-295 48000 Activities
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LOX IMVI 44321 Activities
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UACC-62 47335 Activities
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SK-MEL-5 47095 Activities
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OVCAR-4 44535 Activities
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NCI/ADR-RES 33767 Activities
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ACHN 49357 Activities
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CAKI-1 44928 Activities
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UO-31 46270 Activities
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MCF7 126967 Activities
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T47D 39041 Activities
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MDA-MB-468 9477 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
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Properties
| Molecular Weight: 450.52 | Molecular Weight (Monoisotopic): 450.1474 | AlogP: 2.97 | #Rotatable Bonds: 7 |
| Polar Surface Area: 102.24 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.94 | CX Basic pKa: | CX LogP: 3.00 | CX LogD: 3.00 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.44 | Np Likeness Score: -1.74 |
References
| 1. Mostafa AS, Selim KB.. (2018) Synthesis and anticancer activity of new dihydropyrimidinone derivatives., 156 [PMID:30015070] [10.1016/j.ejmech.2018.07.004] |
Source
Source(1):