| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2431255
Max Phase: Preclinical
Molecular Formula: C30H29F2N5O3
Molecular Weight: 545.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)NC[C@@](C)(c2cc(F)cc(F)c2)N(CC(=O)Nc2ccc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C1=O
Standard InChI: InChI=1S/C30H29F2N5O3/c1-28(2)27(40)37(29(3,16-34-28)19-10-20(31)12-21(32)11-19)15-24(38)35-22-7-6-17-13-30(14-18(17)9-22)23-5-4-8-33-25(23)36-26(30)39/h4-12,34H,13-16H2,1-3H3,(H,35,38)(H,33,36,39)/t29-,30+/m0/s1
Standard InChI Key: ZRMVQEXEUYMWKY-XZWHSSHBSA-N
Associated Targets(Human)
P-glycoprotein 1 14716 Activities
Calcitonin gene-related peptide type 1 receptor 1509 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Plasma 280 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 545.59 | Molecular Weight (Monoisotopic): 545.2238 | AlogP: 3.41 | #Rotatable Bonds: 4 |
| Polar Surface Area: 103.43 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.74 | CX Basic pKa: 6.62 | CX LogP: 3.78 | CX LogD: 3.71 |
| Aromatic Rings: 3 | Heavy Atoms: 40 | QED Weighted: 0.47 | Np Likeness Score: -0.61 |
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):