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ID: ALA5284303
Max Phase: Preclinical
Molecular Formula: C26H30N4O3
Molecular Weight: 446.55
Associated Items:
Representations
Canonical SMILES: Cc1c(C(=O)N[C@H](CCC2CC2)C(=O)Nc2ccc(C#N)cc2)[nH]c2c1C(=O)CC(C)(C)C2
Standard InChI: InChI=1S/C26H30N4O3/c1-15-22-20(12-26(2,3)13-21(22)31)29-23(15)25(33)30-19(11-8-16-4-5-16)24(32)28-18-9-6-17(14-27)7-10-18/h6-7,9-10,16,19,29H,4-5,8,11-13H2,1-3H3,(H,28,32)(H,30,33)/t19-/m1/s1
Standard InChI Key: OWORSODZTADOQX-LJQANCHMSA-N
Associated Targets(Human)
EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
EHMT1 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 5 (407 Activities)
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MOLT-4 (49676 Activities)
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Associated Targets(non-human)
Mus musculus (284745 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: 446.55 | Molecular Weight (Monoisotopic): 446.2318 | AlogP: 4.28 | #Rotatable Bonds: 7 |
| Polar Surface Area: 114.85 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.90 | CX Basic pKa: | CX LogP: 3.79 | CX LogD: 3.79 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.59 | Np Likeness Score: -0.92 |
References
| 1. Nishigaya Y, Takase S, Sumiya T, Kikuzato K, Sato T, Niwa H, Sato S, Nakata A, Sonoda T, Hashimoto N, Namie R, Honma T, Umehara T, Shirouzu M, Koyama H, Yoshida M, Ito A, Shirai F.. (2023) Discovery of Novel Substrate-Competitive Lysine Methyltransferase G9a Inhibitors as Anticancer Agents., 66 (6): [PMID:36882960] [10.1021/acs.jmedchem.2c02059] |
Source
Source(1):