| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4075790
Max Phase: Preclinical
Molecular Formula: C28H35FN4O
Molecular Weight: 462.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CC)CCCNc1cc2nc3n(c(=O)c2cc1F)CC/C3=C\c1ccc(C(C)C)cc1
Standard InChI: InChI=1S/C28H35FN4O/c1-5-32(6-2)14-7-13-30-26-18-25-23(17-24(26)29)28(34)33-15-12-22(27(33)31-25)16-20-8-10-21(11-9-20)19(3)4/h8-11,16-19,30H,5-7,12-15H2,1-4H3/b22-16+
Standard InChI Key: GZSNGNPLURZQGM-CJLVFECKSA-N
Associated Targets(Human)
NME2 Tbio Nucleoside diphosphate kinase 2 (168 Activities)
BLM Tchem Bloom syndrome protein (4248 Activities)
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RAD51 Tchem DNA repair protein RAD51 homolog 1 (504 Activities)
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HCT-116 (91556 Activities)
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DNA (187 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: 462.61 | Molecular Weight (Monoisotopic): 462.2795 | AlogP: 5.75 | #Rotatable Bonds: 9 |
| 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: 4.93 | CX LogD: 2.44 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.41 | Np Likeness Score: -1.10 |
References
| 1. Wang YQ, Huang ZL, Chen SB, Wang CX, Shan C, Yin QK, Ou TM, Li D, Gu LQ, Tan JH, Huang ZS.. (2017) Design, Synthesis, and Evaluation of New Selective NM23-H2 Binders as c-MYC Transcription Inhibitors via Disruption of the NM23-H2/G-Quadruplex Interaction., 60 (16): [PMID:28714689] [10.1021/acs.jmedchem.7b00421] |
| 2. 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] |
| 3. 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):