| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3351019
Max Phase: Preclinical
Molecular Formula: C32H41N3O4
Molecular Weight: 531.70
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)C2CCC1(C)C(OC(=O)N[C@](C)(Cc1c[nH]c3ccccc13)C(=O)N[C@H](CO)Cc1ccccc1)C2
Standard InChI: InChI=1S/C32H41N3O4/c1-30(2)23-14-15-31(30,3)27(17-23)39-29(38)35-32(4,18-22-19-33-26-13-9-8-12-25(22)26)28(37)34-24(20-36)16-21-10-6-5-7-11-21/h5-13,19,23-24,27,33,36H,14-18,20H2,1-4H3,(H,34,37)(H,35,38)/t23?,24-,27?,31?,32+/m0/s1
Standard InChI Key: LMGFKFJQKPYJLN-LWYGDSNRSA-N
Associated Targets(non-human)
Cholecystokinin B receptor 792 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 531.70 | Molecular Weight (Monoisotopic): 531.3097 | AlogP: 5.13 | #Rotatable Bonds: 9 |
| Polar Surface Area: 103.45 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.55 | CX Basic pKa: | CX LogP: 5.35 | CX LogD: 5.35 |
| Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.31 | Np Likeness Score: 0.60 |
References
| 1. Higginbottom M, Kneen C, Ratcliffe GS.. (1992) Rationally designed "dipeptoid" analogues of CCK. A Free-Wilson/Fujita-Ban analysis of some alpha-methyltryptophan derivatives as CCK-B antagonists., 35 (9): [PMID:1578483] [10.1021/jm00087a011] |
Source
Source(1):