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ID: ALA323424
Max Phase: Preclinical
Molecular Formula: C21H21N3O2
Molecular Weight: 347.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2ncc(C#N)c(Nc3ccc(C(C)C)cc3)c2cc1OC
Standard InChI: InChI=1S/C21H21N3O2/c1-13(2)14-5-7-16(8-6-14)24-21-15(11-22)12-23-18-10-20(26-4)19(25-3)9-17(18)21/h5-10,12-13H,1-4H3,(H,23,24)
Standard InChI Key: GRSMJKZUNQCQJN-UHFFFAOYSA-N
Associated Targets(Human)
Epidermal growth factor receptor and ErbB2 (HER1 and HER2) 186 Activities
A-431 6446 Activities
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SK-BR-3 5175 Activities
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SW-620 52400 Activities
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Epidermal growth factor receptor erbB1 33727 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: 347.42 | Molecular Weight (Monoisotopic): 347.1634 | AlogP: 4.99 | #Rotatable Bonds: 5 |
| Polar Surface Area: 67.17 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.29 | CX LogP: 4.36 | CX LogD: 4.36 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.70 | Np Likeness Score: -0.98 |
References
| 1. Wissner A, Berger DM, Boschelli DH, Floyd MB, Greenberger LM, Gruber BC, Johnson BD, Mamuya N, Nilakantan R, Reich MF, Shen R, Tsou HR, Upeslacis E, Wang YF, Wu B, Ye F, Zhang N.. (2000) 4-Anilino-6,7-dialkoxyquinoline-3-carbonitrile inhibitors of epidermal growth factor receptor kinase and their bioisosteric relationship to the 4-anilino-6,7-dialkoxyquinazoline inhibitors., 43 (17): [PMID:10966743] [10.1021/jm000206a] |
| 2. San Juan AA.. (2008) Towards predictive inhibitor design for the EGFR autophosphorylation activity., 43 (4): [PMID:17689836] [10.1016/j.ejmech.2007.06.006] |
Source
Source(1):