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ID: ALA515401
Max Phase: Preclinical
Molecular Formula: C18H13ClFN3O2
Molecular Weight: 357.77
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2ncnc(-c3c[nH]c4cc(F)c(Cl)cc34)c2cc1OC
Standard InChI: InChI=1S/C18H13ClFN3O2/c1-24-16-4-10-15(6-17(16)25-2)22-8-23-18(10)11-7-21-14-5-13(20)12(19)3-9(11)14/h3-8,21H,1-2H3
Standard InChI Key: CKNICHHQTFEWGN-UHFFFAOYSA-N
Associated Targets(Human)
EKVX 44102 Activities
HOP-92 41141 Activities
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NCI-H322M 45589 Activities
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IGROV-1 47897 Activities
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SK-OV-3 52876 Activities
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A498 42825 Activities
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ACHN 49357 Activities
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TK-10 45540 Activities
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HT-29 80576 Activities
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PC-3 62116 Activities
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SNB-75 44215 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: 357.77 | Molecular Weight (Monoisotopic): 357.0680 | AlogP: 4.59 | #Rotatable Bonds: 3 |
| Polar Surface Area: 60.03 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.39 | CX LogP: 3.99 | CX LogD: 3.99 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.58 | Np Likeness Score: -0.78 |
References
| 1. Lüth A, Löwe W.. (2008) Syntheses of 4-(indole-3-yl)quinazolines: a new class of epidermal growth factor receptor tyrosine kinase inhibitors., 43 (7): [PMID:17981366] [10.1016/j.ejmech.2007.09.018] |
Source
Source(1):