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ID: ALA4071600
Max Phase: Preclinical
Molecular Formula: C32H40N4O3
Molecular Weight: 528.70
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H](N[C@H]1CCN(c2ccc(C(=O)NCCCN3CCC(C(=O)O)CC3)cc2)C1)c1cccc2ccccc12
Standard InChI: InChI=1S/C32H40N4O3/c1-23(29-9-4-7-24-6-2-3-8-30(24)29)34-27-16-21-36(22-27)28-12-10-25(11-13-28)31(37)33-17-5-18-35-19-14-26(15-20-35)32(38)39/h2-4,6-13,23,26-27,34H,5,14-22H2,1H3,(H,33,37)(H,38,39)/t23-,27+/m1/s1
Standard InChI Key: HBTVUVNVTSSIHP-KCWPFWIISA-N
Associated Targets(Human)
CASR Tclin Calcium sensing receptor (766 Activities)
Associated Targets(non-human)
Rattus norvegicus (775804 Activities)
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Plasma (10718 Activities)
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Casr Calcium sensing receptor (198 Activities)
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Casr Extracellular calcium-sensing receptor (3 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: 528.70 | Molecular Weight (Monoisotopic): 528.3100 | AlogP: 4.69 | #Rotatable Bonds: 10 |
| Polar Surface Area: 84.91 | Molecular Species: ZWITTERION | HBA: 5 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.12 | CX Basic pKa: 9.66 | CX LogP: 1.12 | CX LogD: -0.17 |
| Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.33 | Np Likeness Score: -1.28 |
References
| 1. Sparks SM, Spearing PK, Diaz CJ, Cowan DJ, Jayawickreme C, Chen G, Rimele TJ, Generaux C, Harston LT, Roller SG.. (2017) Identification of potent, nonabsorbable agonists of the calcium-sensing receptor for GI-specific administration., 27 (20): [PMID:28916340] [10.1016/j.bmcl.2017.09.008] |
Source
Source(1):