| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4098422
Max Phase: Preclinical
Molecular Formula: C12H18N6O3
Molecular Weight: 294.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)c1ncnc2c1ncn2C1OC(CO)C(N)C1O
Standard InChI: InChI=1S/C12H18N6O3/c1-17(2)10-8-11(15-4-14-10)18(5-16-8)12-9(20)7(13)6(3-19)21-12/h4-7,9,12,19-20H,3,13H2,1-2H3
Standard InChI Key: RYSMHWILUNYBFW-UHFFFAOYSA-N
Associated Targets(Human)
Bile salt export pump 2311 Activities
Molecule Features
| Natural Product: Yes | 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: 294.32 | Molecular Weight (Monoisotopic): 294.1440 | AlogP: -1.53 | #Rotatable Bonds: 3 |
| Polar Surface Area: 122.55 | Molecular Species: BASE | HBA: 9 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.98 | CX Basic pKa: 8.89 | CX LogP: -1.26 | CX LogD: -2.75 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.62 | Np Likeness Score: 0.58 |
References
| 1. Warner DJ, Chen H, Cantin LD, Kenna JG, Stahl S, Walker CL, Noeske T.. (2012) Mitigating the inhibition of human bile salt export pump by drugs: opportunities provided by physicochemical property modulation, in silico modeling, and structural modification., 40 (12): [PMID:22961681] [10.1124/dmd.112.047068] |
Source
Source(1):