| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4518985
Max Phase: Preclinical
Molecular Formula: C24H25N5O2
Molecular Weight: 415.50
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2c(C)[nH]c3c(N4CCCCC4)c(-c4ccccc4)nn3c2=O)cn1
Standard InChI: InChI=1S/C24H25N5O2/c1-16-20(18-11-12-19(31-2)25-15-18)24(30)29-23(26-16)22(28-13-7-4-8-14-28)21(27-29)17-9-5-3-6-10-17/h3,5-6,9-12,15,26H,4,7-8,13-14H2,1-2H3
Standard InChI Key: DHTHVNDJHPCNTK-UHFFFAOYSA-N
Associated Targets(Human)
S-adenosylmethionine synthase isoform type-2 713 Activities
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: 415.50 | Molecular Weight (Monoisotopic): 415.2008 | AlogP: 4.06 | #Rotatable Bonds: 4 |
| Polar Surface Area: 75.52 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.27 | CX Basic pKa: 2.70 | CX LogP: 4.19 | CX LogD: 4.19 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.54 | Np Likeness Score: -1.20 |
References
| 1. (2018) Inhibitors of cellular metabolic processes, |
Source
Source(1):