| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4539716
Max Phase: Preclinical
Molecular Formula: C29H21N5O3
Molecular Weight: 487.52
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2c(Oc3cccnn3)[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c2=O)cc1
Standard InChI: InChI=1S/C29H21N5O3/c1-36-22-16-14-20(15-17-22)25-28(37-23-13-8-18-30-32-23)31-27-24(19-9-4-2-5-10-19)26(33-34(27)29(25)35)21-11-6-3-7-12-21/h2-18,31H,1H3
Standard InChI Key: WELQNTCZMRNOHL-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: 487.52 | Molecular Weight (Monoisotopic): 487.1644 | AlogP: 5.61 | #Rotatable Bonds: 6 |
| Polar Surface Area: 94.40 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.52 | CX Basic pKa: 0.95 | CX LogP: 5.63 | CX LogD: 5.63 |
| Aromatic Rings: 6 | Heavy Atoms: 37 | QED Weighted: 0.33 | Np Likeness Score: -0.78 |
References
| 1. (2018) Inhibitors of cellular metabolic processes, |
Source
Source(1):