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ID: ALA4534841
Max Phase: Preclinical
Molecular Formula: C23H21FN2O2
Molecular Weight: 376.43
Molecule Type: Unknown
Associated Items:
ID: ALA4534841
Max Phase: Preclinical
Molecular Formula: C23H21FN2O2
Molecular Weight: 376.43
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Cc1cc(O)c(-c2ccc([C@@H](C)CN)cc2)c2c1[nH]c(=O)c1c(F)cccc12
Standard InChI: InChI=1S/C23H21FN2O2/c1-12-10-18(27)19(15-8-6-14(7-9-15)13(2)11-25)21-16-4-3-5-17(24)20(16)23(28)26-22(12)21/h3-10,13,27H,11,25H2,1-2H3,(H,26,28)/t13-/m0/s1
Standard InChI Key: RSNXQLCFTDYTSU-ZDUSSCGKSA-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: 376.43 | Molecular Weight (Monoisotopic): 376.1587 | AlogP: 4.56 | #Rotatable Bonds: 3 |
Polar Surface Area: 79.11 | Molecular Species: BASE | HBA: 3 | HBD: 3 |
#RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 9.06 | CX Basic pKa: 9.89 | CX LogP: 3.61 | CX LogD: 2.36 |
Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.46 | Np Likeness Score: -0.20 |
1. Hu QF, Gao TT, Shi YJ, Lei Q, Liu ZH, Feng Q, Chen ZJ, Yu LT.. (2019) Design, synthesis and biological evaluation of novel 1-phenyl phenanthridin-6(5H)-one derivatives as anti-tumor agents targeting TOPK., 162 [PMID:30453248] [10.1016/j.ejmech.2018.11.007] |
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