ID: ALA4160717
Chembl Id: CHEMBL4160717
Cas Number: 354553-35-8
PubChem CID: 484751
Max Phase: Preclinical
Molecular Formula: C42H28O9
Molecular Weight: 676.68
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Oc1ccc(-c2oc3cc(O)cc4c3c2-c2cc(O)cc3c2[C@H](c2cc(O)cc5c2[C@@H]4[C@H](c2ccc(O)cc2)O5)[C@@H](c2ccc(O)cc2)O3)cc1
Standard InChI: InChI=1S/C42H28O9/c43-22-7-1-19(2-8-22)40-37-28-13-25(46)17-32-35(28)39(42(50-32)21-5-11-24(45)12-6-21)30-15-27(48)18-33-36(30)38(29-14-26(47)16-31(49-40)34(29)37)41(51-33)20-3-9-23(44)10-4-20/h1-18,37-38,40-41,43-48H/t37-,38+,40+,41-/m1/s1
Standard InChI Key: ULEJGXIKBFHUOY-PIQPXYRBSA-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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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 676.68 | Molecular Weight (Monoisotopic): 676.1733 | AlogP: 8.84 | #Rotatable Bonds: 3 |
| Polar Surface Area: 152.98 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 6 |
| #RO5 Violations: 3 | HBA (Lipinski): 9 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 8.54 | CX Basic pKa: ┄ | CX LogP: 7.88 | CX LogD: 7.85 |
| Aromatic Rings: 7 | Heavy Atoms: 51 | QED Weighted: 0.11 | Np Likeness Score: 1.12 |
| 1. Niu W, Wu P, Chen F, Wang J, Shang X, Xu C.. (2017) Discovery of selective cystathionine β-synthase inhibitors by high-throughput screening with a fluorescent thiol probe., 8 (1): [PMID:30108705] [10.1039/C6MD00493H] |
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