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ID: ALA4585042
Max Phase: Preclinical
Molecular Formula: C26H28N2O2
Molecular Weight: 400.52
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc2c(c1)c(=O)[nH]c1c(C)cc(O)c(-c3ccc([C@@H](C)CN(C)C)cc3)c12
Standard InChI: InChI=1S/C26H28N2O2/c1-15-6-11-20-21(12-15)26(30)27-25-16(2)13-22(29)23(24(20)25)19-9-7-18(8-10-19)17(3)14-28(4)5/h6-13,17,29H,14H2,1-5H3,(H,27,30)/t17-/m0/s1
Standard InChI Key: JVRAGJVXZWDTNJ-KRWDZBQOSA-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: 400.52 | Molecular Weight (Monoisotopic): 400.2151 | AlogP: 5.34 | #Rotatable Bonds: 4 |
| Polar Surface Area: 56.33 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.97 | CX Basic pKa: 9.63 | CX LogP: 4.94 | CX LogD: 3.71 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.45 | Np Likeness Score: -0.24 |
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):