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ID: ALA5273431
Max Phase: Preclinical
Molecular Formula: C28H34N10O4S2
Molecular Weight: 638.78
Associated Items:
Representations
Canonical SMILES: Cn1ccc(NC(=O)Nc2ccc(-c3nc(-c4ccc(CN5CCN(S(C)(=O)=O)CC5)s4)nc(N4CCOCC4)n3)cc2)n1
Standard InChI: InChI=1S/C28H34N10O4S2/c1-35-10-9-24(34-35)30-28(39)29-21-5-3-20(4-6-21)25-31-26(33-27(32-25)37-15-17-42-18-16-37)23-8-7-22(43-23)19-36-11-13-38(14-12-36)44(2,40)41/h3-10H,11-19H2,1-2H3,(H2,29,30,34,39)
Standard InChI Key: CFZSBYXRCFGDLU-UHFFFAOYSA-N
Associated Targets(Human)
PIK3CA Tclin PI3-kinase p110-alpha subunit (12269 Activities)
MTOR Tclin Serine/threonine-protein kinase mTOR (13850 Activities)
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KDR Tclin Vascular endothelial growth factor receptor 2 (20924 Activities)
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MET Tclin Hepatocyte growth factor receptor (10718 Activities)
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AKT1 Tchem Serine/threonine-protein kinase AKT (9192 Activities)
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EGFR Tclin Epidermal growth factor receptor erbB1 (33727 Activities)
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MCF7 (126967 Activities)
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A549 (127892 Activities)
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NCI-H460 (60772 Activities)
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NCI-H2228 (1030 Activities)
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NCI-H1975 (4994 Activities)
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HeLa (62764 Activities)
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L02 (4864 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 638.78 | Molecular Weight (Monoisotopic): 638.2206 | AlogP: 2.56 | #Rotatable Bonds: 8 |
| Polar Surface Area: 150.71 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 14 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 10.44 | CX Basic pKa: 5.89 | CX LogP: 3.92 | CX LogD: 3.90 |
| Aromatic Rings: 4 | Heavy Atoms: 44 | QED Weighted: 0.29 | Np Likeness Score: -2.27 |
References
| 1. Xu S, Luo L, Sun X, Yang Y, Guo Q, Jiang Z, Wu Y.. (2023) Design, synthesis and antitumor activity of novel thiophene- triazine derivatives bearing arylurea unit as potent PI3K/mTOR inhibitorss., 78 [PMID:36599263] [10.1016/j.bmc.2022.117133] |
Source
Source(1):