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ID: ALA4472294
Max Phase: Preclinical
Molecular Formula: C24H18N6
Molecular Weight: 390.45
Molecule Type: Unknown
Associated Items:
ID: ALA4472294
Max Phase: Preclinical
Molecular Formula: C24H18N6
Molecular Weight: 390.45
Molecule Type: Unknown
Associated Items:
Canonical SMILES: C[C@@H](c1ccccc1)n1nnc2cnc3ccc(-c4cnc5[nH]ccc5c4)cc3c21
Standard InChI: InChI=1S/C24H18N6/c1-15(16-5-3-2-4-6-16)30-23-20-12-17(7-8-21(20)26-14-22(23)28-29-30)19-11-18-9-10-25-24(18)27-13-19/h2-15H,1H3,(H,25,27)/t15-/m0/s1
Standard InChI Key: LCQSLPADLYHOIN-HNNXBMFYSA-N
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Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: Unknown | 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: 390.45 | Molecular Weight (Monoisotopic): 390.1593 | AlogP: 5.13 | #Rotatable Bonds: 3 |
Polar Surface Area: 72.28 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
#RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: | CX Basic pKa: 3.16 | CX LogP: 4.62 | CX LogD: 4.62 |
Aromatic Rings: 6 | Heavy Atoms: 30 | QED Weighted: 0.45 | Np Likeness Score: -0.96 |
1. Qiao J, Lin G, Xia A, Xiang Z, Chen P, Zhang G, Li L, Yang S.. (2019) Discovery of 1,8-disubstituted-[1,2,3]triazolo[4,5-c]quinoline derivatives as a new class of Hippo signaling pathway inhibitors., 29 (18): [PMID:31400941] [10.1016/j.bmcl.2019.08.001] |
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