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ID: ALA2424670
Max Phase: Preclinical
Molecular Formula: C16H18N4O3S
Molecular Weight: 346.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC(=O)Nc1sc(-c2cccc(OC3CCNC3)c2)cc1C(N)=O
Standard InChI: InChI=1S/C16H18N4O3S/c17-14(21)12-7-13(24-15(12)20-16(18)22)9-2-1-3-10(6-9)23-11-4-5-19-8-11/h1-3,6-7,11,19H,4-5,8H2,(H2,17,21)(H3,18,20,22)
Standard InChI Key: XHUSGSUWISLEJZ-UHFFFAOYSA-N
Associated Targets(Human)
Solute carrier family 22 member 2 261 Activities
Solute carrier family 22 member 1 646 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: 346.41 | Molecular Weight (Monoisotopic): 346.1100 | AlogP: 1.75 | #Rotatable Bonds: 5 |
| Polar Surface Area: 119.47 | Molecular Species: BASE | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.76 | CX Basic pKa: 10.12 | CX LogP: 0.83 | CX LogD: -1.34 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.66 | Np Likeness Score: -0.91 |
References
| 1. Hendrickx R, Johansson JG, Lohmann C, Jenvert RM, Blomgren A, Börjesson L, Gustavsson L.. (2013) Identification of novel substrates and structure-activity relationship of cellular uptake mediated by human organic cation transporters 1 and 2., 56 (18): [PMID:23984907] [10.1021/jm400966v] |
Source
Source(1):