ID: ALA2074812
PubChem CID: 70684711
Max Phase: Preclinical
Molecular Formula: C46H54N2O10
Molecular Weight: 794.94
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(CCC(=O)NCC(=O)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
Standard InChI: InChI=1S/C46H54N2O10/c1-23(33-11-12-34-43-35(21-39(53)46(33,34)3)45(2)15-14-28(51)16-24(45)17-36(43)52)4-13-40(54)47-22-41(55)48-25-5-8-29(32(18-25)44(56)57)42-30-9-6-26(49)19-37(30)58-38-20-27(50)7-10-31(38)42/h5-10,18-20,23-24,28,33-36,39,43,49,51-53H,4,11-17,21-22H2,1-3H3,(H,47,54)(H,48,55)(H,56,57)/t23?,24?,28-,33-,34+,35+,36-,39+,43+,45+,46-/m1/s1
Standard InChI Key: WANDWRZREYOUTL-SLOIDTMLSA-N
Molfile:
RDKit 2D
61 68 0 0 0 0 0 0 0 0999 V2000
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M END| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 794.94 | Molecular Weight (Monoisotopic): 794.3778 | AlogP: 6.40 | #Rotatable Bonds: 9 |
| Polar Surface Area: 206.63 | Molecular Species: ACID | HBA: 9 | HBD: 7 |
| #RO5 Violations: 3 | HBA (Lipinski): 12 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 4 |
| CX Acidic pKa: 3.46 | CX Basic pKa: 2.81 | CX LogP: 3.45 | CX LogD: -0.51 |
| Aromatic Rings: 2 | Heavy Atoms: 58 | QED Weighted: 0.09 | Np Likeness Score: 1.23 |
| 1. Cantz T, Nies AT, Brom M, Hofmann AF, Keppler D.. (2000) MRP2, a human conjugate export pump, is present and transports fluo 3 into apical vacuoles of Hep G2 cells., 278 (1): [PMID:10762605] [10.1152/ajpgi.2000.278.4.g522] |
| 2. Jedlitschky, G G and 5 more authors. 1997-10-01 ATP-dependent transport of bilirubin glucuronides by the multidrug resistance protein MRP1 and its hepatocyte canalicular isoform MRP2. [PMID:9355767] |
Source(1):