ID: ALA3974005
Chembl Id: CHEMBL3974005
PubChem CID: 134153848
Max Phase: Preclinical
Molecular Formula: C19H21FN4
Molecular Weight: 324.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(F)cc1[C@H]1C/C(=N\N=C(N)N)c2c(C)cccc2C1
Standard InChI: InChI=1S/C19H21FN4/c1-11-6-7-15(20)10-16(11)14-8-13-5-3-4-12(2)18(13)17(9-14)23-24-19(21)22/h3-7,10,14H,8-9H2,1-2H3,(H4,21,22,24)/b23-17+/t14-/m1/s1
Standard InChI Key: UYWUYWVHLMJGJO-IHLBYEDJSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 324.40 | Molecular Weight (Monoisotopic): 324.1750 | AlogP: 3.15 | #Rotatable Bonds: 2 |
| Polar Surface Area: 76.76 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 5.87 | CX LogP: 3.69 | CX LogD: 3.68 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.51 | Np Likeness Score: -0.43 |
| 1. (2013) Compounds and methods for inhibiting NHE-mediated antiport in the treatment of disorders associated with fluid retention or salt overload and gastrointestinal tract disorders, |
| 2. (2016) Nhe3-binding compounds and methods for inhibiting phosphate transport, |
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