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ID: ALA1928312
Max Phase: Preclinical
Molecular Formula: C22H14ClFN4O2S
Molecular Weight: 452.90
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2[nH]c(C(=O)c3cc4c(Nc5ccc(F)c(Cl)c5)ncnc4s3)cc2c1
Standard InChI: InChI=1S/C22H14ClFN4O2S/c1-30-13-3-5-17-11(6-13)7-18(28-17)20(29)19-9-14-21(25-10-26-22(14)31-19)27-12-2-4-16(24)15(23)8-12/h2-10,28H,1H3,(H,25,26,27)
Standard InChI Key: PJHRRMICMJBPRK-UHFFFAOYSA-N
Associated Targets(Human)
Vascular endothelial growth factor receptor 2 20924 Activities
Tyrosine-protein kinase ABL 18331 Activities
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Hepatocyte growth factor receptor 10718 Activities
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HCT-116 91556 Activities
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HT-29 80576 Activities
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RKO 1376 Activities
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MKN-45 2102 Activities
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CAL-27 814 Activities
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NCI-H460 60772 Activities
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MCF7 126967 Activities
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OVCAR-3 48710 Activities
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PANC-1 6144 Activities
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CWR22R 2180 Activities
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DU-145 51482 Activities
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LNCaP 8286 Activities
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SAOS-2 672 Activities
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TE-671 161 Activities
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Epidermal growth factor receptor erbB1 33727 Activities
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Receptor protein-tyrosine kinase erbB-2 7851 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: 452.90 | Molecular Weight (Monoisotopic): 452.0510 | AlogP: 5.95 | #Rotatable Bonds: 5 |
| Polar Surface Area: 79.90 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.65 | CX Basic pKa: 2.50 | CX LogP: 5.53 | CX LogD: 5.53 |
| Aromatic Rings: 5 | Heavy Atoms: 31 | QED Weighted: 0.32 | Np Likeness Score: -1.83 |
References
| 1. Beckers T, Sellmer A, Eichhorn E, Pongratz H, Schächtele C, Totzke F, Kelter G, Krumbach R, Fiebig HH, Böhmer FD, Mahboobi S.. (2012) Novel inhibitors of epidermal growth factor receptor: (4-(Arylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl)(1H-indol-2-yl)methanones and (1H-indol-2-yl)(4-(phenylamino)thieno[2,3-d]pyrimidin-6-yl)methanones., 20 (1): [PMID:22169601] [10.1016/j.bmc.2011.11.023] |
Source
Source(1):