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ID: ALA2425621
Max Phase: Preclinical
Molecular Formula: C13H15N5O3S
Molecular Weight: 321.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NCCOc1ccccc1-c1nc(C(N)=O)c(NC(N)=O)s1
Standard InChI: InChI=1S/C13H15N5O3S/c14-5-6-21-8-4-2-1-3-7(8)11-17-9(10(15)19)12(22-11)18-13(16)20/h1-4H,5-6,14H2,(H2,15,19)(H3,16,18,20)
Standard InChI Key: LPHCSQCGUFGNRK-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: 321.36 | Molecular Weight (Monoisotopic): 321.0896 | AlogP: 0.74 | #Rotatable Bonds: 6 |
| Polar Surface Area: 146.35 | Molecular Species: BASE | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.07 | CX Basic pKa: 9.31 | CX LogP: -0.40 | CX LogD: -1.01 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.62 | Np Likeness Score: -1.06 |
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):