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ID: ALA4850758
Max Phase: Preclinical
Molecular Formula: C28H31N3O5
Molecular Weight: 489.57
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)(C)OC(=O)N[C@@H]1CCN(C(c2ccc(-c3ccncc3)cc2)c2cc3c(cc2O)OCO3)C1
Standard InChI: InChI=1S/C28H31N3O5/c1-28(2,3)36-27(33)30-21-10-13-31(16-21)26(22-14-24-25(15-23(22)32)35-17-34-24)20-6-4-18(5-7-20)19-8-11-29-12-9-19/h4-9,11-12,14-15,21,26,32H,10,13,16-17H2,1-3H3,(H,30,33)/t21-,26?/m1/s1
Standard InChI Key: UMKHMAZNAYZVDJ-OSMGYRLQSA-N
Associated Targets(Human)
KDM4D Tchem Lysine-specific demethylase 4D (224 Activities)
KDM3B Tbio Lysine-specific demethylase 3B (30 Activities)
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KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
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KDM5A Tchem Lysine-specific demethylase 5A (893 Activities)
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KDM6A Tchem Lysine-specific demethylase 6A (39 Activities)
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HCT-116 (91556 Activities)
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SW-620 (52400 Activities)
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SW480 (6023 Activities)
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A549 (127892 Activities)
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NCI-H1792 (313 Activities)
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HepG2 (196354 Activities)
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Huh-7 (12904 Activities)
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SMMC-7721 (5516 Activities)
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DU-145 (51482 Activities)
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FaDu (1726 Activities)
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HeLa (62764 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: 489.57 | Molecular Weight (Monoisotopic): 489.2264 | AlogP: 4.87 | #Rotatable Bonds: 5 |
| Polar Surface Area: 93.15 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.07 | CX Basic pKa: 7.99 | CX LogP: 3.67 | CX LogD: 3.26 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.53 | Np Likeness Score: -0.69 |
References
| 1. Fang Z, Liu Y, Zhang R, Chen Q, Wang T, Yang W, Fan Y, Yu C, Xiang R, Yang S.. (2021) Discovery of a potent and selective inhibitor of histone lysine demethylase KDM4D., 223 [PMID:34237635] [10.1016/j.ejmech.2021.113662] |
Source
Source(1):