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ID: ALA5173004
Max Phase: Preclinical
Molecular Formula: C25H24N4O
Molecular Weight: 396.49
Associated Items:
Representations
Canonical SMILES: C[C@H](Oc1ccc(-c2cc3c(C4=CCNCC4)ncnc3[nH]2)cc1)c1ccccc1
Standard InChI: InChI=1S/C25H24N4O/c1-17(18-5-3-2-4-6-18)30-21-9-7-19(8-10-21)23-15-22-24(20-11-13-26-14-12-20)27-16-28-25(22)29-23/h2-11,15-17,26H,12-14H2,1H3,(H,27,28,29)/t17-/m0/s1
Standard InChI Key: VLMCQFYFLOLDQX-KRWDZBQOSA-N
Associated Targets(Human)
PRMT1 Tchem Protein-arginine N-methyltransferase 1 (867 Activities)
A-375 (9258 Activities)
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EZH2 Tclin Histone-lysine N-methyltransferase EZH2 (2012 Activities)
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KMT2A Tchem Histone-lysine N-methyltransferase MLL (17327 Activities)
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KMT2B Tbio Histone-lysine N-methyltransferase MLL4 (6 Activities)
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PRMT5 Tchem Protein arginine N-methyltransferase 5 (1273 Activities)
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NSD2 Tchem Histone-lysine N-methyltransferase NSD2 (803 Activities)
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CARM1 Tchem Histone-arginine methyltransferase CARM1 (564 Activities)
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CHL-1 (186 Activities)
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SNU-423 (156 Activities)
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SNU-449 (154 Activities)
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MDA-MB-231 (73002 Activities)
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MDA-MB-453 (1139 Activities)
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MV4-11 (7307 Activities)
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MOLM-13 (2241 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: 396.49 | Molecular Weight (Monoisotopic): 396.1950 | AlogP: 5.14 | #Rotatable Bonds: 5 |
| Polar Surface Area: 62.83 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.87 | CX Basic pKa: 9.41 | CX LogP: 4.45 | CX LogD: 2.41 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.49 | Np Likeness Score: -0.35 |
References
| 1. Rong D, Zhou K, Fang W, Yang H, Zhang Y, Shi Q, Huang Y, Li J, Dong H, Li L, Ding J, Huang X, Wang Y.. (2022) Structure-Aided Design, Synthesis, and Biological Evaluation of Potent and Selective Non-Nucleoside Inhibitors Targeting Protein Arginine Methyltransferase 5., 65 (11.0): [PMID:35612488] [10.1021/acs.jmedchem.2c00398] |
Source
Source(1):