| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4445337
Max Phase: Preclinical
Molecular Formula: C24H28N8O6
Molecular Weight: 524.54
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NC(=O)c1cccc(C#CCN(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/C24H28N8O6/c25-15(24(36)37)6-8-31(7-2-4-13-3-1-5-14(9-13)21(27)35)10-16-18(33)19(34)23(38-16)32-12-30-17-20(26)28-11-29-22(17)32/h1,3,5,9,11-12,15-16,18-19,23,33-34H,6-8,10,25H2,(H2,27,35)(H,36,37)(H2,26,28,29)/t15-,16+,18+,19+,23+/m0/s1
Standard InChI Key: BWPXKNJHQXYKGO-NMNPZVDOSA-N
Associated Targets(Human)
NNMT Tchem Nicotinamide N-methyltransferase (469 Activities)
PNMT Tchem Phenylethanolamine N-methyltransferase (540 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
INMT Tchem Indolethylamine N-methyltransferase (111 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
SETD7 Tchem Histone-lysine N-methyltransferase SETD7 (390 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
NTMT1 Tchem N-terminal Xaa-Pro-Lys N-methyltransferase 1 (245 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
AHCY Tchem Adenosylhomocysteinase (906 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Prmt1 Protein arginine N-methyltransferase 1 (55 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 524.54 | Molecular Weight (Monoisotopic): 524.2132 | AlogP: -1.72 | #Rotatable Bonds: 9 |
| Polar Surface Area: 228.96 | Molecular Species: ZWITTERION | HBA: 12 | HBD: 6 |
| #RO5 Violations: 3 | HBA (Lipinski): 14 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 1.52 | CX Basic pKa: 9.19 | CX LogP: -3.67 | CX LogD: -3.66 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.17 | Np Likeness Score: 0.16 |
References
| 1. Chen D, Li L, Diaz K, Iyamu ID, Yadav R, Noinaj N, Huang R.. (2019) Novel Propargyl-Linked Bisubstrate Analogues as Tight-Binding Inhibitors for Nicotinamide N-Methyltransferase., 62 (23): [PMID:31724854] [10.1021/acs.jmedchem.9b01255] |
| 2. Gao Y, van Haren MJ, Buijs N, Innocenti P, Zhang Y, Sartini D, Campagna R, Emanuelli M, Parsons RB, Jespers W, Gutiérrez-de-Terán H, van Westen GJP, Martin NI.. (2021) Potent Inhibition of Nicotinamide N-Methyltransferase by Alkene-Linked Bisubstrate Mimics Bearing Electron Deficient Aromatics., 64 (17.0): [PMID:34424711] [10.1021/acs.jmedchem.1c01094] |
Source
Source(1):