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ID: ALA4519328
Max Phase: Preclinical
Molecular Formula: C26H26N2O3
Molecular Weight: 414.51
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cc(O)c(-c2ccc(C3(CN(C)C)CC3)cc2)c2c1[nH]c(=O)c1c(O)cccc12
Standard InChI: InChI=1S/C26H26N2O3/c1-15-13-20(30)21(16-7-9-17(10-8-16)26(11-12-26)14-28(2)3)23-18-5-4-6-19(29)22(18)25(31)27-24(15)23/h4-10,13,29-30H,11-12,14H2,1-3H3,(H,27,31)
Standard InChI Key: OMSQNEXGVCMWRQ-UHFFFAOYSA-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: 414.51 | Molecular Weight (Monoisotopic): 414.1943 | AlogP: 4.66 | #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: 7.72 | CX Basic pKa: 8.83 | CX LogP: 3.54 | CX LogD: 3.27 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.42 | Np Likeness Score: 0.18 |
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):