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ID: ALA1928311
Max Phase: Preclinical
Molecular Formula: C21H12ClFN4O2S
Molecular Weight: 438.87
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(c1cc2cc(O)ccc2[nH]1)c1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1
Standard InChI: InChI=1S/C21H12ClFN4O2S/c22-14-7-11(1-3-15(14)23)26-20-13-8-18(30-21(13)25-9-24-20)19(29)17-6-10-5-12(28)2-4-16(10)27-17/h1-9,27-28H,(H,24,25,26)
Standard InChI Key: ZWJABXBGZUCAAB-UHFFFAOYSA-N
Associated Targets(Human)
Tyrosine-protein kinase ABL 18331 Activities
Hepatocyte growth factor receptor 10718 Activities
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Epidermal growth factor receptor erbB1 33727 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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Receptor protein-tyrosine kinase erbB-2 7851 Activities
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Vascular endothelial growth factor receptor 2 20924 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
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 438.87 | Molecular Weight (Monoisotopic): 438.0354 | AlogP: 5.65 | #Rotatable Bonds: 4 |
| Polar Surface Area: 90.90 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.56 | CX Basic pKa: 2.50 | CX LogP: 5.38 | CX LogD: 5.38 |
| Aromatic Rings: 5 | Heavy Atoms: 30 | QED Weighted: 0.32 | Np Likeness Score: -1.60 |
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):