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ID: ALA5272452
Max Phase: Preclinical
Molecular Formula: C27H32N10O4S2
Molecular Weight: 624.75
Associated Items:
Representations
Canonical SMILES: CS(=O)(=O)N1CCN(Cc2ccc(-c3nc(-c4ccc(NC(=O)Nc5ccn[nH]5)cc4)nc(N4CCOCC4)n3)s2)CC1
Standard InChI: InChI=1S/C27H32N10O4S2/c1-43(39,40)37-12-10-35(11-13-37)18-21-6-7-22(42-21)25-31-24(32-26(33-25)36-14-16-41-17-15-36)19-2-4-20(5-3-19)29-27(38)30-23-8-9-28-34-23/h2-9H,10-18H2,1H3,(H3,28,29,30,34,38)
Standard InChI Key: HGFWFEHZQQWXSB-UHFFFAOYSA-N
Associated Targets(Human)
PI3-kinase p110-alpha subunit 12269 Activities
Serine/threonine-protein kinase mTOR 13850 Activities
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Vascular endothelial growth factor receptor 2 20924 Activities
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Hepatocyte growth factor receptor 10718 Activities
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Serine/threonine-protein kinase AKT 9192 Activities
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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
| 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: 624.75 | Molecular Weight (Monoisotopic): 624.2049 | AlogP: 2.55 | #Rotatable Bonds: 8 |
| Polar Surface Area: 161.57 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 14 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.80 | CX Basic pKa: 5.89 | CX LogP: 3.23 | CX LogD: 3.20 |
| Aromatic Rings: 4 | Heavy Atoms: 43 | QED Weighted: 0.27 | Np Likeness Score: -2.14 |
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):