| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4100515
Max Phase: Preclinical
Molecular Formula: C22H29N7O5
Molecular Weight: 471.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(CC(N)C(=O)N[C@@H]2[C@@H](CO)OC(n3cnc4c(N(C)C)ncnc43)[C@@H]2O)cc1
Standard InChI: InChI=1S/C22H29N7O5/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32)/t14?,15-,16-,18-,22?/m1/s1
Standard InChI Key: RXWNCPJZOCPEPQ-JLRONHRDSA-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: 471.52 | Molecular Weight (Monoisotopic): 471.2230 | AlogP: -0.79 | #Rotatable Bonds: 8 |
| Polar Surface Area: 160.88 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.35 | CX Basic pKa: 8.03 | CX LogP: -0.30 | CX LogD: -1.02 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.33 | Np Likeness Score: 0.41 |
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):