Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3351022
Max Phase: Preclinical
Molecular Formula: C35H40N4O6
Molecular Weight: 612.73
Molecule Type: Small molecule
Associated Items:
ID: ALA3351022
Max Phase: Preclinical
Molecular Formula: C35H40N4O6
Molecular Weight: 612.73
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@H](NC(=O)/C=C/C(=O)O)c1ccccc1
Standard InChI: InChI=1S/C35H40N4O6/c1-35(18-26-19-36-28-10-6-5-9-27(26)28,39-34(44)45-32-24-14-21-13-22(16-24)17-25(32)15-21)33(43)37-20-29(23-7-3-2-4-8-23)38-30(40)11-12-31(41)42/h2-12,19,21-22,24-25,29,32,36H,13-18,20H2,1H3,(H,37,43)(H,38,40)(H,39,44)(H,41,42)/b12-11+/t21?,22?,24?,25?,29-,32?,35+/m0/s1
Standard InChI Key: REMAMJQTIPBFTH-MYJPUEAFSA-N
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 612.73 | Molecular Weight (Monoisotopic): 612.2948 | AlogP: 4.63 | #Rotatable Bonds: 11 |
Polar Surface Area: 149.62 | Molecular Species: ACID | HBA: 5 | HBD: 5 |
#RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: 3.46 | CX Basic pKa: | CX LogP: 4.63 | CX LogD: 1.24 |
Aromatic Rings: 3 | Heavy Atoms: 45 | QED Weighted: 0.20 | Np Likeness Score: -0.05 |
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(1):