| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5278042
Max Phase: Preclinical
Molecular Formula: C30H34N4O5
Molecular Weight: 530.63
Associated Items:
Representations
Canonical SMILES: NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)Cc1cccc2ccccc12)C(=O)Nc1ccccc1C(=O)O
Standard InChI: InChI=1S/C30H34N4O5/c31-17-6-5-15-25(28(36)32-24-14-4-3-13-23(24)30(38)39)33-29(37)26-16-8-18-34(26)27(35)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,(H,32,36)(H,33,37)(H,38,39)/t25-,26-/m0/s1
Standard InChI Key: QOTPYMVOJJMUGG-UIOOFZCWSA-N
Associated Targets(Human)
NTMT1 Tchem N-terminal Xaa-Pro-Lys N-methyltransferase 1 (245 Activities)
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 |
|---|
Properties
| Molecular Weight: 530.63 | Molecular Weight (Monoisotopic): 530.2529 | AlogP: 3.32 | #Rotatable Bonds: 11 |
| Polar Surface Area: 141.83 | Molecular Species: ZWITTERION | HBA: 5 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.56 | CX Basic pKa: 10.20 | CX LogP: 1.15 | CX LogD: 1.15 |
| Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.28 | Np Likeness Score: -0.65 |
References
| 1. 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):