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ID: ALA4290119
Max Phase: Preclinical
Molecular Formula: C27H32N4O4S2
Molecular Weight: 540.71
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)C1=C(CSC(=S)N2CCN(c3ccc(OC)cc3)CC2)N(C)C(=O)NC1c1ccccc1
Standard InChI: InChI=1S/C27H32N4O4S2/c1-4-35-25(32)23-22(29(2)26(33)28-24(23)19-8-6-5-7-9-19)18-37-27(36)31-16-14-30(15-17-31)20-10-12-21(34-3)13-11-20/h5-13,24H,4,14-18H2,1-3H3,(H,28,33)
Standard InChI Key: JTTMXLRQEJJUPZ-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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A549 127892 Activities
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NCI-H322M 45589 Activities
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NCI-H522 44358 Activities
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NCI-H460 60772 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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PC-3 62116 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
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Mechanisms of Action
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Properties
| Molecular Weight: 540.71 | Molecular Weight (Monoisotopic): 540.1865 | AlogP: 4.05 | #Rotatable Bonds: 7 |
| Polar Surface Area: 74.35 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.47 | CX Basic pKa: 4.00 | CX LogP: 3.94 | CX LogD: 3.94 |
| Aromatic Rings: 2 | Heavy Atoms: 37 | QED Weighted: 0.42 | Np Likeness Score: -1.11 |
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):