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ID: ALA2425620
Max Phase: Preclinical
Molecular Formula: C18H23N4O3S+
Molecular Weight: 375.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[N+]1(C)CCC(Oc2ccccc2-c2cc(C(N)=O)c(NC(N)=O)s2)C1
Standard InChI: InChI=1S/C18H22N4O3S/c1-22(2)8-7-11(10-22)25-14-6-4-3-5-12(14)15-9-13(16(19)23)17(26-15)21-18(20)24/h3-6,9,11H,7-8,10H2,1-2H3,(H4-,19,20,21,23,24)/p+1
Standard InChI Key: ULTDOZRLXLILGZ-UHFFFAOYSA-O
Associated Targets(Human)
Solute carrier family 22 member 2 261 Activities
Solute carrier family 22 member 1 646 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: 375.47 | Molecular Weight (Monoisotopic): 375.1485 | AlogP: 2.23 | #Rotatable Bonds: 5 |
| Polar Surface Area: 107.44 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.55 | CX Basic pKa: | CX LogP: -2.38 | CX LogD: -2.37 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.70 | Np Likeness Score: -0.38 |
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):