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ID: ALA4591248
Max Phase: Preclinical
Molecular Formula: C24H27N7O6
Molecular Weight: 509.52
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NC(=O)c1cccc(C#C[C@@H](CC[C@H](N)C(=O)O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c1
Standard InChI: InChI=1S/C24H27N7O6/c25-15(24(35)36)7-6-13(5-4-12-2-1-3-14(8-12)21(27)34)9-16-18(32)19(33)23(37-16)31-11-30-17-20(26)28-10-29-22(17)31/h1-3,8,10-11,13,15-16,18-19,23,32-33H,6-7,9,25H2,(H2,27,34)(H,35,36)(H2,26,28,29)/t13-,15-,16+,18+,19+,23+/m0/s1
Standard InChI Key: QRKSTGPKAQGBDD-GGPTZFPQSA-N
Associated Targets(Human)
NNMT Tchem Nicotinamide N-methyltransferase (469 Activities)
TPMT Tchem Thiopurine S-methyltransferase (45 Activities)
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INMT Tchem Indolethylamine N-methyltransferase (111 Activities)
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COMT Tclin Catechol O-methyltransferase (404 Activities)
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PNMT Tchem Phenylethanolamine N-methyltransferase (540 Activities)
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GAMT Tbio Guanidinoacetate N-methyltransferase (2 Activities)
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GNMT Tchem Glycine N-methyltransferase (70 Activities)
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HNMT Tchem Histamine N-methyltransferase (15 Activities)
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DNMT3A Tclin DNA (cytosine-5)-methyltransferase 3A (310 Activities)
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PRMT1 Tchem Protein-arginine N-methyltransferase 1 (867 Activities)
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ASH1L Tbio Histone-lysine N-methyltransferase ASH1L (468 Activities)
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DOT1L Tchem Histone-lysine N-methyltransferase, H3 lysine-79 specific (648 Activities)
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EHMT1 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 5 (407 Activities)
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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
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SETDB1 Tbio Histone-lysine N-methyltransferase SETDB1 (88 Activities)
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U2OS (164939 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
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Properties
| Molecular Weight: 509.52 | Molecular Weight (Monoisotopic): 509.2023 | AlogP: -0.62 | #Rotatable Bonds: 8 |
| Polar Surface Area: 225.72 | Molecular Species: ZWITTERION | HBA: 11 | HBD: 6 |
| #RO5 Violations: 3 | HBA (Lipinski): 13 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 1.58 | CX Basic pKa: 9.52 | CX LogP: -2.56 | CX LogD: -2.56 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.21 | Np Likeness Score: 0.52 |
References
| 1. Policarpo RL, Decultot L, May E, Kuzmič P, Carlson S, Huang D, Chu V, Wright BA, Dhakshinamoorthy S, Kannt A, Rani S, Dittakavi S, Panarese JD, Gaudet R, Shair MD.. (2019) High-Affinity Alkynyl Bisubstrate Inhibitors of Nicotinamide N-Methyltransferase (NNMT)., 62 (21): [PMID:31589440] [10.1021/acs.jmedchem.9b01238] |
Source
Source(1):