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ID: ALA2431254
Max Phase: Preclinical
Molecular Formula: C29H27F2N5O3
Molecular Weight: 531.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)NC[C@@H](c2cc(F)cc(F)c2)N(CC(=O)Nc2ccc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)C1=O
Standard InChI: InChI=1S/C29H27F2N5O3/c1-28(2)27(39)36(23(14-33-28)17-8-19(30)11-20(31)9-17)15-24(37)34-21-6-5-16-12-29(13-18(16)10-21)22-4-3-7-32-25(22)35-26(29)38/h3-11,23,33H,12-15H2,1-2H3,(H,34,37)(H,32,35,38)/t23-,29+/m0/s1
Standard InChI Key: QBRQTPINXSSUJO-MUAVYFROSA-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)
Plasma 280 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: 531.56 | Molecular Weight (Monoisotopic): 531.2082 | AlogP: 3.24 | #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: 6.47 | CX LogP: 3.50 | CX LogD: 3.45 |
| Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.48 | Np Likeness Score: -0.68 |
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):