Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
ID: ALA5275672
Max Phase: Preclinical
Molecular Formula: C29H34N10O2S2
Molecular Weight: 618.79
Associated Items:
ID: ALA5275672
Max Phase: Preclinical
Molecular Formula: C29H34N10O2S2
Molecular Weight: 618.79
Associated Items:
Canonical SMILES: Cc1nnc2n1N=C(c1ccccc1OCCNCCCNCCOc1ccccc1C1=Nn3c(C)nnc3SC1)CS2
Standard InChI: InChI=1S/C29H34N10O2S2/c1-20-32-34-28-38(20)36-24(18-42-28)22-8-3-5-10-26(22)40-16-14-30-12-7-13-31-15-17-41-27-11-6-4-9-23(27)25-19-43-29-35-33-21(2)39(29)37-25/h3-6,8-11,30-31H,7,12-19H2,1-2H3
Standard InChI Key: POVQQXDQCONOIG-UHFFFAOYSA-N
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
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 |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
---|
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
---|
Molecular Weight: 618.79 | Molecular Weight (Monoisotopic): 618.2308 | AlogP: 3.23 | #Rotatable Bonds: 14 |
Polar Surface Area: 128.66 | Molecular Species: BASE | HBA: 14 | HBD: 2 |
#RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
CX Acidic pKa: | CX Basic pKa: 9.65 | CX LogP: 0.91 | CX LogD: -1.63 |
Aromatic Rings: 4 | Heavy Atoms: 43 | QED Weighted: 0.20 | Np Likeness Score: -0.73 |
1. Zhang J, Gao Y, Zhang Z, Zhao J, Jia W, Xia C, Wang F, Liu T.. (2022) Multi-therapies Based on PARP Inhibition: Potential Therapeutic Approaches for Cancer Treatment., 65 (24.0): [PMID:36512711] [10.1021/acs.jmedchem.2c01352] |
Source(1):