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ID: ALA5272568
Max Phase: Preclinical
Molecular Formula: C27H40N4O5
Molecular Weight: 500.64
Associated Items:
Representations
Canonical SMILES: CCN(CCN(C)C)C(=O)CNCc1cc(C(=O)Oc2ccc(OC(C)C)cc2OC(C)C)ccn1
Standard InChI: InChI=1S/C27H40N4O5/c1-8-31(14-13-30(6)7)26(32)18-28-17-22-15-21(11-12-29-22)27(33)36-24-10-9-23(34-19(2)3)16-25(24)35-20(4)5/h9-12,15-16,19-20,28H,8,13-14,17-18H2,1-7H3
Standard InChI Key: APYABXFXNNTCQD-UHFFFAOYSA-N
Associated Targets(Human)
MM1.S 1111 Activities
Lysine-specific demethylase 5B 814 Activities
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Lysine-specific demethylase 5C 224 Activities
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Lysine-specific demethylase 5A 893 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 |
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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: 500.64 | Molecular Weight (Monoisotopic): 500.2999 | AlogP: 3.37 | #Rotatable Bonds: 14 |
| Polar Surface Area: 93.23 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.48 | CX LogP: 2.78 | CX LogD: 1.55 |
| Aromatic Rings: 2 | Heavy Atoms: 36 | QED Weighted: 0.31 | Np Likeness Score: -1.35 |
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):