| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3245413
Max Phase: Preclinical
Molecular Formula: C24H34N4O2
Molecular Weight: 410.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N=C(N)c1ccc(OCCCCCCCCCCOc2ccc(C(=N)N)cc2)cc1
Standard InChI: InChI=1S/C24H34N4O2/c25-23(26)19-9-13-21(14-10-19)29-17-7-5-3-1-2-4-6-8-18-30-22-15-11-20(12-16-22)24(27)28/h9-16H,1-8,17-18H2,(H3,25,26)(H3,27,28)
Standard InChI Key: MADWRMXDSAGCDJ-UHFFFAOYSA-N
Associated Targets(Human)
Protein-arginine N-methyltransferase 1 867 Activities
Protein arginine N-methyltransferase 5 1273 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Acrosin 53 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: Small molecule | 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: 410.56 | Molecular Weight (Monoisotopic): 410.2682 | AlogP: 4.83 | #Rotatable Bonds: 15 |
| Polar Surface Area: 118.20 | Molecular Species: BASE | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 12.13 | CX LogP: 4.55 | CX LogD: -0.28 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.19 | Np Likeness Score: -0.12 |
References
| 1. Parrish RF, Straus JW, Paulson JD, Polakoski KL, Tidwell RR, Geratz JD, Stevens FM.. (1978) Structure-activity relationships for the inhibition of acrosin by benzamidine derivatives., 21 (11): [PMID:722718] [10.1021/jm00209a008] |
| 2. Zhang J, Qian K, Yan C, He M, Jassim BA, Ivanov I, Zheng YG.. (2017) Discovery of Decamidine as a New and Potent PRMT1 Inhibitor., 8 (2): [PMID:28649316] [10.1039/C6MD00573J] |
| 3. Talukdar A, Mukherjee A, Bhattacharya D.. (2022) Fascinating Transformation of SAM-Competitive Protein Methyltransferase Inhibitors from Nucleoside Analogues to Non-Nucleoside Analogues., 65 (3.0): [PMID:35014841] [10.1021/acs.jmedchem.1c01208] |
Source
Source(1):