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ID: ALA3415920
Max Phase: Preclinical
Molecular Formula: C24H19N5O
Molecular Weight: 393.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nc2ccccc2c(=O)n1-c1ccccc1Cn1cc(-c2ccccc2)nn1
Standard InChI: InChI=1S/C24H19N5O/c1-17-25-21-13-7-6-12-20(21)24(30)29(17)23-14-8-5-11-19(23)15-28-16-22(26-27-28)18-9-3-2-4-10-18/h2-14,16H,15H2,1H3
Standard InChI Key: RFQHAJQQYPBMMI-UHFFFAOYSA-N
Associated Targets(Human)
MCF7 126967 Activities
HeLa 62764 Activities
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K562 73714 Activities
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HEK293 82097 Activities
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Histone deacetylase (HDAC1 and HDAC2) 618 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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
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Properties
| Molecular Weight: 393.45 | Molecular Weight (Monoisotopic): 393.1590 | AlogP: 4.00 | #Rotatable Bonds: 4 |
| Polar Surface Area: 65.60 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.17 | CX LogP: 4.46 | CX LogD: 4.46 |
| Aromatic Rings: 5 | Heavy Atoms: 30 | QED Weighted: 0.46 | Np Likeness Score: -1.42 |
References
| 1. Venkatesh R, Ramaiah MJ, Gaikwad HK, Janardhan S, Bantu R, Nagarapu L, Sastry GN, Ganesh AR, Bhadra M.. (2015) Luotonin-A based quinazolinones cause apoptosis and senescence via HDAC inhibition and activation of tumor suppressor proteins in HeLa cells., 94 [PMID:25757092] [10.1016/j.ejmech.2015.02.057] |
Source
Source(1):