ID: ALA4539624
PubChem CID: 155549762
Max Phase: Preclinical
Molecular Formula: C42H33Cl2N5O9S
Molecular Weight: 854.72
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1ccc2c(c1)c(CC(=O)N[C@@H](Cc1ccc(OCc3ccccc3C#N)cc1)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c(C)n2C(=O)c1ccc(Cl)cc1
Standard InChI: InChI=1S/C42H33Cl2N5O9S/c1-25-34(35-20-32(57-2)15-18-38(35)48(25)42(52)27-9-11-30(43)12-10-27)22-40(50)46-37(41(51)47-59(55,56)33-16-17-36(44)39(21-33)49(53)54)19-26-7-13-31(14-8-26)58-24-29-6-4-3-5-28(29)23-45/h3-18,20-21,37H,19,22,24H2,1-2H3,(H,46,50)(H,47,51)/t37-/m0/s1
Standard InChI Key: CDJYZOXQGIADLW-QNGWXLTQSA-N
Molfile:
RDKit 2D
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23.9131 -2.3279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.6189 -1.9160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0
3 2 2 0
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57 58 1 0
58 59 3 0
M CHG 2 49 1 50 -1
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: Unknown | 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: 854.72 | Molecular Weight (Monoisotopic): 853.1376 | AlogP: 7.09 | #Rotatable Bonds: 14 |
| Polar Surface Area: 199.73 | Molecular Species: ACID | HBA: 11 | HBD: 2 |
| #RO5 Violations: 3 | HBA (Lipinski): 14 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.01 | CX Basic pKa: ┄ | CX LogP: 7.41 | CX LogD: 6.46 |
| Aromatic Rings: 6 | Heavy Atoms: 59 | QED Weighted: 0.08 | Np Likeness Score: -1.30 |
| 1. Chen C, Nie Y, Xu G, Yang X, Fang H, Hou X.. (2019) Design, synthesis and preliminary bioactivity studies of indomethacin derivatives as Bcl-2/Mcl-1 dual inhibitors., 27 (13): [PMID:31079964] [10.1016/j.bmc.2019.05.003] |
Source(1):