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ID: ALA4551832
Max Phase: Preclinical
Molecular Formula: C25H26N2O3
Molecular Weight: 402.49
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cc(O)c(-c2ccc([C@@H](C)CN(C)C)cc2)c2c1[nH]c(=O)c1c(O)cccc12
Standard InChI: InChI=1S/C25H26N2O3/c1-14-12-20(29)21(17-10-8-16(9-11-17)15(2)13-27(3)4)23-18-6-5-7-19(28)22(18)25(30)26-24(14)23/h5-12,15,28-29H,13H2,1-4H3,(H,26,30)/t15-/m0/s1
Standard InChI Key: HEPJTTUECXQGQQ-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: 402.49 | Molecular Weight (Monoisotopic): 402.1943 | AlogP: 4.73 | #Rotatable Bonds: 4 |
| Polar Surface Area: 76.56 | Molecular Species: BASE | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.73 | CX Basic pKa: 9.64 | CX LogP: 3.50 | CX LogD: 3.22 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.43 | Np Likeness Score: -0.09 |
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):