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ID: ALA4536593
Max Phase: Preclinical
Molecular Formula: C24H24N2O2
Molecular Weight: 372.47
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(C)c2[nH]c(=O)c3ccccc3c2c1-c1ccc([C@@H](C)CN)cc1
Standard InChI: InChI=1S/C24H24N2O2/c1-14-12-20(28-3)21(17-10-8-16(9-11-17)15(2)13-25)22-18-6-4-5-7-19(18)24(27)26-23(14)22/h4-12,15H,13,25H2,1-3H3,(H,26,27)/t15-/m0/s1
Standard InChI Key: FIPQTWQDFHBEHR-HNNXBMFYSA-N
Associated Targets(Human)
PDZ-binding kinase 995 Activities
A549 127892 Activities
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HCT-116 91556 Activities
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HCT-15 51914 Activities
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Molecule Features
| 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 |
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: 372.47 | Molecular Weight (Monoisotopic): 372.1838 | AlogP: 4.73 | #Rotatable Bonds: 4 |
| Polar Surface Area: 68.11 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.79 | CX LogP: 4.52 | CX LogD: 2.22 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.51 | Np Likeness Score: -0.05 |
References
| 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] |
Source
Source(1):