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ID: ALA292124
Max Phase: Preclinical
Molecular Formula: C23H28N4
Molecular Weight: 360.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)CCc1ccc2nc3c4ccccc4n(CCN(C)C)c3cc2c1
Standard InChI: InChI=1S/C23H28N4/c1-25(2)12-11-17-9-10-20-18(15-17)16-22-23(24-20)19-7-5-6-8-21(19)27(22)14-13-26(3)4/h5-10,15-16H,11-14H2,1-4H3
Standard InChI Key: GKUZEDXGDACXNS-UHFFFAOYSA-N
Associated Targets(Human)
Telomerase reverse transcriptase 2428 Activities
A2780 11979 Activities
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CH1 841 Activities
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SK-OV-3 52876 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 360.51 | Molecular Weight (Monoisotopic): 360.2314 | AlogP: 4.01 | #Rotatable Bonds: 6 |
| Polar Surface Area: 24.30 | Molecular Species: BASE | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.56 | CX LogP: 4.11 | CX LogD: 0.42 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.52 | Np Likeness Score: -0.64 |
References
| 1. Caprio V, Guyen B, Opoku-Boahen Y, Mann J, Gowan SM, Kelland LM, Read MA, Neidle S.. (2000) A novel inhibitor of human telomerase derived from 10H-indolo[3,2-b]quinoline., 10 (18): [PMID:10999471] [10.1016/s0960-894x(00)00378-4] |
| 2. Bozorgi AH, Ghomi HT, Jouyban A. (2012) QSAR and pharmacophore studies of telomerase inhibitors, 21 (6): [10.1007/s00044-011-9594-4] |
| 3. Mendes E, Bahls B, Aljnadi IM, Paulo A.. (2022) Indoloquinolines as scaffolds for the design of potent G-quadruplex ligands., 72 [PMID:35716866] [10.1016/j.bmcl.2022.128862] |
| 4. Nuthakki VK, Mudududdla R, Bharate SB.. (2022) Role of basic aminoalkyl chains in the lead optimization of Indoloquinoline alkaloids., 227 [PMID:34710743] [10.1016/j.ejmech.2021.113938] |
Source
Source(1):