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ID: ALA435235
Max Phase: Preclinical
Molecular Formula: C28H38N4O5
Molecular Weight: 510.64
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCN(CC(=O)N(c1ccccc1)C(C)C)C(=O)[C@@H](CCC(=O)O)NC(=O)Nc1ccccc1
Standard InChI: InChI=1S/C28H38N4O5/c1-4-5-12-19-31(20-25(33)32(21(2)3)23-15-10-7-11-16-23)27(36)24(17-18-26(34)35)30-28(37)29-22-13-8-6-9-14-22/h6-11,13-16,21,24H,4-5,12,17-20H2,1-3H3,(H,34,35)(H2,29,30,37)/t24-/m1/s1
Standard InChI Key: MDJVHRKPBGKZTO-XMMPIXPASA-N
Associated Targets(Human)
Cholecystokinin receptor 506 Activities
Cholecystokinin A receptor 4460 Activities
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Cholecystokinin B receptor 3550 Activities
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Associated Targets(non-human)
Mus musculus 284745 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 510.64 | Molecular Weight (Monoisotopic): 510.2842 | AlogP: 4.50 | #Rotatable Bonds: 14 |
| Polar Surface Area: 119.05 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.98 | CX Basic pKa: | CX LogP: 3.75 | CX LogD: 0.58 |
| Aromatic Rings: 2 | Heavy Atoms: 37 | QED Weighted: 0.32 | Np Likeness Score: -1.04 |
References
| 1. Hirst GC, Queen KL, Sugg EF, Willson TM. (1997) Conversion of acyclic nonpeptide CCK antagonists into CCK agonists, 7 (5): [10.1016/S0960-894X(97)00062-0] |
Source
Source(1):