| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4524390
Max Phase: Preclinical
Molecular Formula: C29H37FN4O
Molecular Weight: 476.64
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCN(CC)CCCNc1cc2nc3n(c(=O)c2cc1F)CC/C3=C\c1ccc(CC(C)C)cc1
Standard InChI: InChI=1S/C29H37FN4O/c1-5-33(6-2)14-7-13-31-27-19-26-24(18-25(27)30)29(35)34-15-12-23(28(34)32-26)17-22-10-8-21(9-11-22)16-20(3)4/h8-11,17-20,31H,5-7,12-16H2,1-4H3/b23-17+
Standard InChI Key: YLNKZKHCFPQSQR-HAVVHWLPSA-N
Associated Targets(Human)
BLM Tchem Bloom syndrome protein (4248 Activities)
Molecule Features
| 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 |
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: 476.64 | Molecular Weight (Monoisotopic): 476.2951 | AlogP: 5.82 | #Rotatable Bonds: 10 |
| Polar Surface Area: 50.16 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.94 | CX LogP: 5.38 | CX LogD: 2.88 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.37 | Np Likeness Score: -0.99 |
References
| 1. Yin QK, Wang CX, Wang YQ, Guo QL, Zhang ZL, Ou TM, Huang SL, Li D, Wang HG, Tan JH, Chen SB, Huang ZS.. (2019) Discovery of Isaindigotone Derivatives as Novel Bloom's Syndrome Protein (BLM) Helicase Inhibitors That Disrupt the BLM/DNA Interactions and Regulate the Homologous Recombination Repair., 62 (6): [PMID:30827110] [10.1021/acs.jmedchem.9b00083] |
Source
Source(1):