| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA380363
Max Phase: Preclinical
Molecular Formula: C31H36N6O3
Molecular Weight: 540.67
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)C(=O)CN1C(=O)N(CC(=O)Nc2cccc(-n3ccnc3)c2)N=C(C2CCCCC2)c2ccccc21
Standard InChI: InChI=1S/C31H36N6O3/c1-31(2,3)27(38)19-36-26-15-8-7-14-25(26)29(22-10-5-4-6-11-22)34-37(30(36)40)20-28(39)33-23-12-9-13-24(18-23)35-17-16-32-21-35/h7-9,12-18,21-22H,4-6,10-11,19-20H2,1-3H3,(H,33,39)
Standard InChI Key: JBGGGNZLOWMARA-UHFFFAOYSA-N
Associated Targets(Human)
Cholecystokinin B receptor 3550 Activities
Cholecystokinin A receptor 4460 Activities
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Associated Targets(non-human)
Cholecystokinin B receptor 729 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 540.67 | Molecular Weight (Monoisotopic): 540.2849 | AlogP: 5.65 | #Rotatable Bonds: 7 |
| Polar Surface Area: 99.90 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.65 | CX Basic pKa: 6.05 | CX LogP: 5.37 | CX LogD: 5.36 |
| Aromatic Rings: 3 | Heavy Atoms: 40 | QED Weighted: 0.42 | Np Likeness Score: -1.51 |
References
| 1. McDonald IM, Austin C, Buck IM, Dunstone DJ, Griffin E, Harper EA, Hull RA, Kalindjian SB, Linney ID, Low CM, Pether MJ, Spencer J, Wright PT, Adatia T, Bashall A.. (2006) Novel, achiral 1,3,4-benzotriazepine analogues of 1,4-benzodiazepine-based CCK(2) antagonists that display high selectivity over CCK(1) receptors., 49 (7): [PMID:16570921] [10.1021/jm051219x] |
Source
Source(1):