| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5285593
Max Phase: Preclinical
Molecular Formula: C35H38N4O5
Molecular Weight: 594.71
Associated Items:
Representations
Canonical SMILES: COc1c(C)c(OC)c2c(c1OCc1ccccc1)[C@H](COCc1ccccc1)N1[C@@H]3[C@H]4[C@H](C[C@H]([C@@H]1C#N)N4C)C(=O)N[C@H]23
Standard InChI: InChI=1S/C35H38N4O5/c1-20-32(41-3)28-27(34(33(20)42-4)44-18-22-13-9-6-10-14-22)26(19-43-17-21-11-7-5-8-12-21)39-25(16-36)24-15-23-30(38(24)2)31(39)29(28)37-35(23)40/h5-14,23-26,29-31H,15,17-19H2,1-4H3,(H,37,40)/t23-,24+,25-,26-,29+,30+,31-/m0/s1
Standard InChI Key: UIHMJGUNMNLBNZ-RLQQBBOMSA-N
Associated Targets(non-human)
MDCK 10148 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 594.71 | Molecular Weight (Monoisotopic): 594.2842 | AlogP: 4.30 | #Rotatable Bonds: 9 |
| Polar Surface Area: 96.29 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.55 | CX Basic pKa: 5.50 | CX LogP: 4.03 | CX LogD: 4.03 |
| Aromatic Rings: 3 | Heavy Atoms: 44 | QED Weighted: 0.39 | Np Likeness Score: 0.71 |
References
| 1. Sethi A, Sanam S, Alvala M.. (2021) Non-carbohydrate strategies to inhibit lectin proteins with special emphasis on galectins., 222 [PMID:34146913] [10.1016/j.ejmech.2021.113561] |
Source
Source(1):