| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4557822
Max Phase: Preclinical
Molecular Formula: C31H23N3O3
Molecular Weight: 485.54
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2c(Oc3ccccc3)[nH]c3c(-c4ccccc4)c(-c4ccccc4)nn3c2=O)cc1
Standard InChI: InChI=1S/C31H23N3O3/c1-36-24-19-17-22(18-20-24)27-30(37-25-15-9-4-10-16-25)32-29-26(21-11-5-2-6-12-21)28(33-34(29)31(27)35)23-13-7-3-8-14-23/h2-20,32H,1H3
Standard InChI Key: NBUUVZMWPIDFKZ-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: 485.54 | Molecular Weight (Monoisotopic): 485.1739 | AlogP: 6.82 | #Rotatable Bonds: 6 |
| Polar Surface Area: 68.62 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.62 | CX Basic pKa: | CX LogP: 7.24 | CX LogD: 7.24 |
| Aromatic Rings: 6 | Heavy Atoms: 37 | QED Weighted: 0.28 | Np Likeness Score: -0.51 |
References
| 1. (2018) Inhibitors of cellular metabolic processes, |
Source
Source(1):