| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4534023
Max Phase: Preclinical
Molecular Formula: C43H37BrCl2N3O4PS
Molecular Weight: 793.73
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1[nH]c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)Cc4c(Cl)cccc4Cl)cc32)c(C)c1C(=O)NCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
Standard InChI: InChI=1S/C43H36Cl2N3O4PS.BrH/c1-28-40(26-35-34-25-33(21-22-39(34)48-42(35)49)54(51,52)27-36-37(44)19-12-20-38(36)45)47-29(2)41(28)43(50)46-23-24-53(30-13-6-3-7-14-30,31-15-8-4-9-16-31)32-17-10-5-11-18-32;/h3-22,25-26H,23-24,27H2,1-2H3,(H2-,46,47,48,49,50);1H
Standard InChI Key: ZVAUXGZLUPOFNR-UHFFFAOYSA-N
Associated Targets(Human)
MET Tclin Hepatocyte growth factor receptor (10718 Activities)
HCC827 (1172 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
TAMH (37 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 793.73 | Molecular Weight (Monoisotopic): 792.1614 | AlogP: 8.13 | #Rotatable Bonds: 11 |
| Polar Surface Area: 108.13 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 10.72 | CX Basic pKa: | CX LogP: 8.28 | CX LogD: 8.28 |
| Aromatic Rings: 6 | Heavy Atoms: 54 | QED Weighted: 0.09 | Np Likeness Score: -0.69 |
References
| 1. Yang T, Ng WH, Chen H, Chomchopbun K, Huynh TH, Go ML, Kon OL.. (2016) Mitochondrial-Targeting MET Kinase Inhibitor Kills Erlotinib-Resistant Lung Cancer Cells., 7 (8): [PMID:27563407] [10.1021/acsmedchemlett.6b00223] |
Source
Source(1):