| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2431247
Max Phase: Preclinical
Molecular Formula: C31H31F2N5O3
Molecular Weight: 559.62
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1C[C@@](C)(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/C31H31F2N5O3/c1-29(2)28(41)38(30(3,17-37(29)4)20-11-21(32)13-22(33)12-20)16-25(39)35-23-8-7-18-14-31(15-19(18)10-23)24-6-5-9-34-26(24)36-27(31)40/h5-13H,14-17H2,1-4H3,(H,35,39)(H,34,36,40)/t30-,31+/m0/s1
Standard InChI Key: BPUXOOPSWYLWIN-IOWSJCHKSA-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: 559.62 | Molecular Weight (Monoisotopic): 559.2395 | AlogP: 3.76 | #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: 5.53 | CX LogP: 4.16 | CX LogD: 4.15 |
| Aromatic Rings: 3 | Heavy Atoms: 41 | QED Weighted: 0.51 | Np Likeness Score: -0.62 |
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):