| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4096107
Max Phase: Preclinical
Molecular Formula: C26H27N3O2S
Molecular Weight: 445.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCCN1CCC(Cc2ccccc2)CC1)c1cc2c(=O)[nH]c3ccccc3c2s1
Standard InChI: InChI=1S/C26H27N3O2S/c30-25-21-17-23(32-24(21)20-8-4-5-9-22(20)28-25)26(31)27-12-15-29-13-10-19(11-14-29)16-18-6-2-1-3-7-18/h1-9,17,19H,10-16H2,(H,27,31)(H,28,30)
Standard InChI Key: OTBNLKSSWAVLTD-UHFFFAOYSA-N
Associated Targets(Human)
hTERT-BJ 287 Activities
Molecule Features
| 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 |
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: 445.59 | Molecular Weight (Monoisotopic): 445.1824 | AlogP: 4.43 | #Rotatable Bonds: 6 |
| Polar Surface Area: 65.20 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.37 | CX Basic pKa: 7.75 | CX LogP: 4.46 | CX LogD: 3.95 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.46 | Np Likeness Score: -1.20 |
References
| 1. Salvati E, Botta L, Amato J, Di Leva FS, Zizza P, Gioiello A, Pagano B, Graziani G, Tarsounas M, Randazzo A, Novellino E, Biroccio A, Cosconati S.. (2017) Lead Discovery of Dual G-Quadruplex Stabilizers and Poly(ADP-ribose) Polymerases (PARPs) Inhibitors: A New Avenue in Anticancer Treatment., 60 (9): [PMID:28445046] [10.1021/acs.jmedchem.6b01563] |
Source
Source(1):