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ID: ALA4796649
Max Phase: Preclinical
Molecular Formula: C30H35N5O4
Molecular Weight: 529.64
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)Cc1cccc2ccccc12)C(=O)Nc1ccccc1C(N)=O
Standard InChI: InChI=1S/C30H35N5O4/c31-17-6-5-15-25(29(38)33-24-14-4-3-13-23(24)28(32)37)34-30(39)26-16-8-18-35(26)27(36)19-21-11-7-10-20-9-1-2-12-22(20)21/h1-4,7,9-14,25-26H,5-6,8,15-19,31H2,(H2,32,37)(H,33,38)(H,34,39)/t25-,26-/m0/s1
Standard InChI Key: WGXWUSMHARTGNE-UIOOFZCWSA-N
Associated Targets(Human)
NTMT1 Tchem N-terminal Xaa-Pro-Lys N-methyltransferase 1 (245 Activities)
EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
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SETD7 Tchem Histone-lysine N-methyltransferase SETD7 (390 Activities)
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PRMT1 Tchem Protein-arginine N-methyltransferase 1 (867 Activities)
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PRMT3 Tchem Protein arginine N-methyltransferase 3 (219 Activities)
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AHCY Tchem Adenosylhomocysteinase (906 Activities)
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HT-29 (80576 Activities)
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HCT-116 (91556 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: 529.64 | Molecular Weight (Monoisotopic): 529.2689 | AlogP: 2.72 | #Rotatable Bonds: 11 |
| Polar Surface Area: 147.62 | Molecular Species: BASE | HBA: 5 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.15 | CX Basic pKa: 10.20 | CX LogP: 2.60 | CX LogD: 0.00 |
| Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.28 | Np Likeness Score: -0.79 |
References
| 1. Chen D,Dong G,Deng Y,Noinaj N,Huang R. (2021) Structure-based Discovery of Cell-Potent Peptidomimetic Inhibitors for Protein N-Terminal Methyltransferase 1., 12 (3): [PMID:33738076] [10.1021/acsmedchemlett.1c00012] |
| 2. Zhou Q, Wu W, Jia K, Qi G, Sun XS, Li P.. (2022) Design and characterization of PROTAC degraders specific to protein N-terminal methyltransferase 1., 244 [PMID:36228414] [10.1016/j.ejmech.2022.114830] |
Source
Source(1):