| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2431256
Max Phase: Preclinical
Molecular Formula: C30H29F2N5O3
Molecular Weight: 545.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1C[C@@H](c2cc(F)cc(F)c2)N(CC(=O)Nc2ccc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C(=O)C1(C)C
Standard InChI: InChI=1S/C30H29F2N5O3/c1-29(2)28(40)37(24(15-36(29)3)18-9-20(31)12-21(32)10-18)16-25(38)34-22-7-6-17-13-30(14-19(17)11-22)23-5-4-8-33-26(23)35-27(30)39/h4-12,24H,13-16H2,1-3H3,(H,34,38)(H,33,35,39)/t24-,30+/m0/s1
Standard InChI Key: MBVVEHIHYLQRBC-QABMSTFYSA-N
Associated Targets(Human)
P-glycoprotein 1 14716 Activities
Calcitonin gene-related peptide type 1 receptor 1509 Activities
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Associated Targets(non-human)
LLC-PK1 2135 Activities
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Plasma 280 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: 545.59 | Molecular Weight (Monoisotopic): 545.2238 | AlogP: 3.58 | #Rotatable Bonds: 4 |
| Polar Surface Area: 94.64 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.74 | CX Basic pKa: 5.23 | CX LogP: 3.88 | CX LogD: 3.88 |
| Aromatic Rings: 3 | Heavy Atoms: 40 | QED Weighted: 0.52 | Np Likeness Score: -0.71 |
References
| 1. Bell IM, Gallicchio SN, Stump CA, Bruno JG, Fan H, Gantert LT, Hostetler ED, Kemmerer AL, McWherter M, Moore EL, Mosser SD, Purcell ML, Riffel K, Salvatore CA, Sanabria-Bohórquez S, Staas DD, White RB, Williams M, Zartman CB, Cook JJ, Hargreaves RJ, Kane SA, Graham SL, Selnick HG.. (2013) [(11)C]MK-4232: The First Positron Emission Tomography Tracer for the Calcitonin Gene-Related Peptide Receptor., 4 (9): [PMID:24900761] [10.1021/ml400199p] |
Source
Source(1):