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ID: ALA4562809
Max Phase: Preclinical
Molecular Formula: C24H24N2O3
Molecular Weight: 388.47
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cc(O)c(-c2ccc([C@@H](C)N(C)C)cc2)c2c1[nH]c(=O)c1c(O)cccc12
Standard InChI: InChI=1S/C24H24N2O3/c1-13-12-19(28)20(16-10-8-15(9-11-16)14(2)26(3)4)22-17-6-5-7-18(27)21(17)24(29)25-23(13)22/h5-12,14,27-28H,1-4H3,(H,25,29)/t14-/m1/s1
Standard InChI Key: MNHGPAXUTBGMRD-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: 388.47 | Molecular Weight (Monoisotopic): 388.1787 | AlogP: 4.69 | #Rotatable Bonds: 3 |
| 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: 8.81 | CX LogP: 3.40 | CX LogD: 3.14 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.45 | Np Likeness Score: 0.01 |
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):