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ID: ALA356696
Max Phase: Preclinical
Molecular Formula: C28H35Cl2N3O5
Molecular Weight: 564.51
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)c1ccc(Cl)c(Cl)c1
Standard InChI: InChI=1S/C28H35Cl2N3O5/c1-4-5-9-16-32(18-25(34)33(19(2)3)21-10-7-6-8-11-21)28(38)24(14-15-26(35)36)31-27(37)20-12-13-22(29)23(30)17-20/h6-8,10-13,17,19,24H,4-5,9,14-16,18H2,1-3H3,(H,31,37)(H,35,36)/t24-/m1/s1
Standard InChI Key: CQXCTWVFVIMGMD-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: 564.51 | Molecular Weight (Monoisotopic): 563.1954 | AlogP: 5.42 | #Rotatable Bonds: 14 |
| Polar Surface Area: 107.02 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.88 | CX Basic pKa: | CX LogP: 4.91 | CX LogD: 1.69 |
| Aromatic Rings: 2 | Heavy Atoms: 38 | QED Weighted: 0.30 | Np Likeness Score: -1.03 |
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):