| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4513515
Max Phase: Preclinical
Molecular Formula: C29H28N2O5
Molecular Weight: 484.55
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cn([C@H]2C[C@@H](O)[C@@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)[nH]c1=O
Standard InChI: InChI=1S/C29H28N2O5/c1-20-18-31(28(34)30-27(20)33)26-17-24(32)25(36-26)19-35-29(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,18,24-26,32H,17,19H2,1H3,(H,30,33,34)/t24-,25-,26-/m1/s1
Standard InChI Key: FZDHVUVGQXVYOP-TWJOJJKGSA-N
Associated Targets(non-human)
Fatty acid desaturase 1 136 Activities
Molecule Features
| Natural Product: Yes | 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: 484.55 | Molecular Weight (Monoisotopic): 484.1998 | AlogP: 3.50 | #Rotatable Bonds: 7 |
| Polar Surface Area: 93.55 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.96 | CX Basic pKa: | CX LogP: 4.68 | CX LogD: 4.68 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.39 | Np Likeness Score: 0.27 |
References
| 1. Miyahisa I, Suzuki H, Mizukami A, Tanaka Y, Ono M, Hixon MS, Matsui J.. (2016) T-3364366 Targets the Desaturase Domain of Delta-5 Desaturase with Nanomolar Potency and a Multihour Residence Time., 7 (9): [PMID:27660693] [10.1021/acsmedchemlett.6b00241] |
Source
Source(1):