| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4649302
Max Phase: Preclinical
Molecular Formula: C28H35FN4O
Molecular Weight: 462.61
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCN(CC)CCNc1cc2nc3n(c(=O)c2cc1F)CC/C3=C\c1ccc(C(C)(C)C)cc1
Standard InChI: InChI=1S/C28H35FN4O/c1-6-32(7-2)15-13-30-25-18-24-22(17-23(25)29)27(34)33-14-12-20(26(33)31-24)16-19-8-10-21(11-9-19)28(3,4)5/h8-11,16-18,30H,6-7,12-15H2,1-5H3/b20-16+
Standard InChI Key: OFIFFLRKUCZKKC-CAPFRKAQSA-N
Associated Targets(Human)
Bloom syndrome protein 4248 Activities
HCT-116 91556 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 462.61 | Molecular Weight (Monoisotopic): 462.2795 | AlogP: 5.53 | #Rotatable Bonds: 7 |
| 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: 9.29 | CX LogP: 5.17 | CX LogD: 3.28 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.50 | Np Likeness Score: -1.21 |
References
| 1. Wang CX, Zhang ZL, Yin QK, Tu JL, Wang JE, Xu YH, Rao Y, Ou TM, Huang SL, Li D, Wang HG, Li QJ, Tan JH, Chen SB, Huang ZS.. (2020) Design, Synthesis, and Evaluation of New Quinazolinone Derivatives that Inhibit Bloom Syndrome Protein (BLM) Helicase, Trigger DNA Damage at the Telomere Region, and Synergize with PARP Inhibitors., 63 (17): [PMID:32697083] [10.1021/acs.jmedchem.0c00917] |
Source
Source(1):