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ID: ALA5273040
Max Phase: Preclinical
Molecular Formula: C19H22N2O7
Molecular Weight: 390.39
Associated Items:
Representations
Canonical SMILES: C=C/C(O[C@H](C)C(=O)NCC(=O)NCC(=O)O)=c1/c2c(c(=O)oc1=C)CCC2
Standard InChI: InChI=1S/C19H22N2O7/c1-4-14(17-10(2)28-19(26)13-7-5-6-12(13)17)27-11(3)18(25)21-8-15(22)20-9-16(23)24/h4,11H,1-2,5-9H2,3H3,(H,20,22)(H,21,25)(H,23,24)/b17-14-/t11-/m1/s1
Standard InChI Key: FCSFQXYKHFZUTC-YOEHMKRZSA-N
Associated Targets(Human)
MDA-MB-231 (73002 Activities)
MDA-MB-468 (9477 Activities)
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KDM5A Tchem Lysine-specific demethylase 5A (893 Activities)
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KDM5C Tchem Lysine-specific demethylase 5C (224 Activities)
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MCF7 (126967 Activities)
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MCF-10A (2462 Activities)
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L02 (4864 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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 |
|---|
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: 390.39 | Molecular Weight (Monoisotopic): 390.1427 | AlogP: -1.44 | #Rotatable Bonds: 8 |
| Polar Surface Area: 134.94 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.57 | CX Basic pKa: | CX LogP: -0.40 | CX LogD: -3.75 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.49 | Np Likeness Score: -0.31 |
References
| 1. Yang GJ, Wu J, Miao L, Zhu MH, Zhou QJ, Lu XJ, Lu JF, Leung CH, Ma DL, Chen J.. (2021) Pharmacological inhibition of KDM5A for cancer treatment., 226 [PMID:34555614] [10.1016/j.ejmech.2021.113855] |
Source
Source(1):