| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5171815
Max Phase: Preclinical
Molecular Formula: C31H40N4
Molecular Weight: 468.69
Associated Items:
Representations
Canonical SMILES: c1cc2nc3c(cc2cc1CCCN1CCCCC1)[nH]c1ccc(CCCN2CCCCC2)cc13
Standard InChI: InChI=1S/C31H40N4/c1-3-15-34(16-4-1)19-7-9-24-11-13-28-26(21-24)23-30-31(33-28)27-22-25(12-14-29(27)32-30)10-8-20-35-17-5-2-6-18-35/h11-14,21-23,32H,1-10,15-20H2
Standard InChI Key: ZUZZUSCYXNBGTB-UHFFFAOYSA-N
Associated Targets(Human)
Telomerase reverse transcriptase 2428 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: 468.69 | Molecular Weight (Monoisotopic): 468.3253 | AlogP: 6.71 | #Rotatable Bonds: 8 |
| Polar Surface Area: 35.16 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.07 | CX Basic pKa: 10.05 | CX LogP: 6.68 | CX LogD: 2.04 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.31 | Np Likeness Score: -0.46 |
References
| 1. 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):