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ID: ALA1712933
Max Phase: Preclinical
Molecular Formula: C19H25N5O4S
Molecular Weight: 419.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(OC)c(N2C(=O)/C(=C/NCCN3CCNCC3)C(=O)NC2=S)c1
Standard InChI: InChI=1S/C19H25N5O4S/c1-27-13-3-4-16(28-2)15(11-13)24-18(26)14(17(25)22-19(24)29)12-21-7-10-23-8-5-20-6-9-23/h3-4,11-12,20-21H,5-10H2,1-2H3,(H,22,25,29)/b14-12+
Standard InChI Key: LNALEUPPICYLPS-WYMLVPIESA-N
Associated Targets(Human)
Troponin, cardiac muscle 276 Activities
Parathyroid hormone receptor 47172 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: 419.51 | Molecular Weight (Monoisotopic): 419.1627 | AlogP: -0.17 | #Rotatable Bonds: 7 |
| Polar Surface Area: 95.17 | Molecular Species: BASE | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.17 | CX Basic pKa: 9.24 | CX LogP: -1.52 | CX LogD: -1.65 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.24 | Np Likeness Score: -1.36 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):