| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2425626
Max Phase: Preclinical
Molecular Formula: C17H17N5O3S
Molecular Weight: 371.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1ccc(OC2CCNC2)c(-c2cc(C(N)=O)c(NC(N)=O)s2)c1
Standard InChI: InChI=1S/C17H17N5O3S/c18-7-9-1-2-13(25-10-3-4-21-8-10)11(5-9)14-6-12(15(19)23)16(26-14)22-17(20)24/h1-2,5-6,10,21H,3-4,8H2,(H2,19,23)(H3,20,22,24)
Standard InChI Key: LSURYHMYIRZBGK-UHFFFAOYSA-N
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 371.42 | Molecular Weight (Monoisotopic): 371.1052 | AlogP: 1.62 | #Rotatable Bonds: 5 |
| Polar Surface Area: 143.26 | Molecular Species: BASE | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.73 | CX Basic pKa: 10.08 | CX LogP: 0.70 | CX LogD: -1.46 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.63 | Np Likeness Score: -0.97 |
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):