| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4529849
Max Phase: Preclinical
Molecular Formula: C33H43F3N2O3
Molecular Weight: 572.71
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC1(C)CC[C@]2(C(=O)NCC(F)(F)F)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
Standard InChI: InChI=1S/C33H43F3N2O3/c1-27(2)10-12-32(26(41)38-18-33(34,35)36)13-11-31(7)24(20(32)16-27)21(39)14-23-29(5)15-19(17-37)25(40)28(3,4)22(29)8-9-30(23,31)6/h14-15,20,22,24H,8-13,16,18H2,1-7H3,(H,38,41)/t20-,22-,24-,29-,30+,31+,32-/m0/s1
Standard InChI Key: UBRASLQCAYTTEB-KPOXMGGZSA-N
Associated Targets(Human)
Ghrelin O-acyltransferase 125 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: 572.71 | Molecular Weight (Monoisotopic): 572.3226 | AlogP: 6.88 | #Rotatable Bonds: 2 |
| Polar Surface Area: 87.03 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.37 | CX Basic pKa: | CX LogP: 6.78 | CX LogD: 6.78 |
| Aromatic Rings: 0 | Heavy Atoms: 41 | QED Weighted: 0.39 | Np Likeness Score: 1.46 |
References
| 1. (2017) Ghrelin o-acyltransferase inhibitors, |
Source
Source(1):