| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5196555
Max Phase: Preclinical
Molecular Formula: C40H52N12O12
Molecular Weight: 892.93
Associated Items:
Representations
Canonical SMILES: NCCC(=O)NCc1cc2oc1CNC(=O)c1cc(CNC(=O)CCN)c(o1)CNC(=O)c1cc(CNC(=O)CCN)c(o1)CNC(=O)c1cc(CNC(=O)CCN)c(o1)CNC2=O
Standard InChI: InChI=1S/C40H52N12O12/c41-5-1-33(53)45-13-21-9-25-37(57)50-18-30-23(15-47-35(55)3-7-43)11-27(63-30)39(59)52-20-32-24(16-48-36(56)4-8-44)12-28(64-32)40(60)51-19-31-22(14-46-34(54)2-6-42)10-26(62-31)38(58)49-17-29(21)61-25/h9-12H,1-8,13-20,41-44H2,(H,45,53)(H,46,54)(H,47,55)(H,48,56)(H,49,58)(H,50,57)(H,51,60)(H,52,59)
Standard InChI Key: XMSQVNQZFOLYJS-UHFFFAOYSA-N
Associated Targets(Human)
quadruplex DNA 2700 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 892.93 | Molecular Weight (Monoisotopic): 892.3828 | AlogP: -2.05 | #Rotatable Bonds: 16 |
| Polar Surface Area: 389.44 | Molecular Species: BASE | HBA: 16 | HBD: 12 |
| #RO5 Violations: 3 | HBA (Lipinski): 24 | HBD (Lipinski): 16 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 12.79 | CX Basic pKa: 9.60 | CX LogP: -7.85 | CX LogD: -14.70 |
| Aromatic Rings: 4 | Heavy Atoms: 64 | QED Weighted: 0.06 | Np Likeness Score: -0.08 |
References
| 1. Chaudhuri R, Bhattacharya S, Dash J, Bhattacharya S.. (2021) Recent Update on Targeting c-MYC G-Quadruplexes by Small Molecules for Anticancer Therapeutics., 64 (1.0): [PMID:33355454] [10.1021/acs.jmedchem.0c01145] |
Source
Source(1):