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ID: ALA4552688
Max Phase: Preclinical
Molecular Formula: C23H22N2O2
Molecular Weight: 358.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(C)c2[nH]c(=O)c3ccccc3c2c1-c1ccc([C@@H](C)N)cc1
Standard InChI: InChI=1S/C23H22N2O2/c1-13-12-19(27-3)20(16-10-8-15(9-11-16)14(2)24)21-17-6-4-5-7-18(17)23(26)25-22(13)21/h4-12,14H,24H2,1-3H3,(H,25,26)/t14-/m1/s1
Standard InChI Key: BWZKFGPGMOSNJU-CQSZACIVSA-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: 358.44 | Molecular Weight (Monoisotopic): 358.1681 | AlogP: 4.69 | #Rotatable Bonds: 3 |
| 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: 9.47 | CX LogP: 4.28 | CX LogD: 2.25 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.52 | Np Likeness Score: -0.15 |
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):