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ID: ALA261425
Max Phase: Preclinical
Molecular Formula: C17H11ClN2O
Molecular Weight: 294.74
Molecule Type: Small molecule
Associated Items:
ID: ALA261425
Max Phase: Preclinical
Molecular Formula: C17H11ClN2O
Molecular Weight: 294.74
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1Nc2ccccc2/C1=C\c1c(Cl)[nH]c2ccccc12
Standard InChI: InChI=1S/C17H11ClN2O/c18-16-12(10-5-1-3-7-14(10)19-16)9-13-11-6-2-4-8-15(11)20-17(13)21/h1-9,19H,(H,20,21)/b13-9+
Standard InChI Key: QJKBRWSJWQVKLY-UKTHLTGXSA-N
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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 |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 294.74 | Molecular Weight (Monoisotopic): 294.0560 | AlogP: 4.31 | #Rotatable Bonds: 1 |
Polar Surface Area: 44.89 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 2 |
#RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 11.30 | CX Basic pKa: | CX LogP: 3.68 | CX LogD: 3.68 |
Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.65 | Np Likeness Score: -0.23 |
1. Fedorov O, Marsden B, Pogacic V, Rellos P, Müller S, Bullock AN, Schwaller J, Sundström M, Knapp S.. (2007) A systematic interaction map of validated kinase inhibitors with Ser/Thr kinases., 104 (51): [PMID:18077363] [10.1073/pnas.0708800104] |
2. PubChem BioAssay data set, |
3. Gao Y, Davies SP, Augustin M, Woodward A, Patel UA, Kovelman R, Harvey KJ.. (2013) A broad activity screen in support of a chemogenomic map for kinase signalling research and drug discovery., 451 (2): [PMID:23398362] [10.1042/bj20121418] |
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5. Tammiku-Taul J,Park R,Jaanson K,Luberg K,Dobchev DA,Kananovich D,Noole A,Mandel M,Kaasik A,Lopp M,Timmusk T,Karelson M. (2016) Indole-like Trk receptor antagonists., 121 [PMID:27318978] [10.1016/j.ejmech.2016.06.003] |
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