ID: ALA3138723
PubChem CID: 76315021
Max Phase: Preclinical
Molecular Formula: C36H53NO15S
Molecular Weight: 673.80
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(C(=O)O[C@@H]2CC[C@@]3(C)[C@@H]4CC[C@H]5[C@]6(O)C[C@H](O)[C@@]7(O)[C@@H](CN8C[C@@H](C)CC[C@H]8[C@@]7(C)O)[C@]6(O)C[C@@]53O[C@@]42O)cc1OC.O=S(=O)(O)O
Standard InChI: InChI=1S/C36H51NO11.H2O4S/c1-19-6-11-26-31(3,40)35(43)25(17-37(26)16-19)33(42)18-34-24(32(33,41)15-27(35)38)10-9-23-30(34,2)13-12-28(36(23,44)48-34)47-29(39)20-7-8-21(45-4)22(14-20)46-5;1-5(2,3)4/h7-8,14,19,23-28,38,40-44H,6,9-13,15-18H2,1-5H3;(H2,1,2,3,4)/t19-,23-,24-,25-,26-,27-,28+,30-,31+,32+,33+,34+,35-,36-;/m0./s1
Standard InChI Key: CYBKUHWLYCUNKR-CCEGNDASSA-N
Molfile:
RDKit 2D
57 63 0 0 0 0 0 0 0 0999 V2000
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1.1630 5.4302 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0298 4.9907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.9361 4.7254 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-8.1111 3.9004 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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53 57 1 0
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: 673.80 | Molecular Weight (Monoisotopic): 673.3462 | AlogP: 1.36 | #Rotatable Bonds: 4 |
| Polar Surface Area: 178.61 | Molecular Species: BASE | HBA: 12 | HBD: 6 |
| #RO5 Violations: 3 | HBA (Lipinski): 12 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 10.87 | CX Basic pKa: 8.77 | CX LogP: 0.83 | CX LogD: -0.56 |
| Aromatic Rings: 1 | Heavy Atoms: 48 | QED Weighted: 0.25 | Np Likeness Score: 2.17 |
| 1. De Bruyn T, van Westen GJ, Ijzerman AP, Stieger B, de Witte P, Augustijns PF, Annaert PP.. (2013) Structure-based identification of OATP1B1/3 inhibitors., 83 (6): [PMID:23571415] [10.1124/mol.112.084152] |
Source(1):