ID: ALA5275672

Max Phase: Preclinical

Molecular Formula: C29H34N10O2S2

Molecular Weight: 618.79

Associated Items:

Representations

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

Associated Targets(Human)

Poly [ADP-ribose] polymerase-1 6206 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Epidermal growth factor receptor erbB1 33727 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Properties

Molecular Weight: 618.79Molecular Weight (Monoisotopic): 618.2308AlogP: 3.23#Rotatable Bonds: 14
Polar Surface Area: 128.66Molecular Species: BASEHBA: 14HBD: 2
#RO5 Violations: 2HBA (Lipinski): 12HBD (Lipinski): 2#RO5 Violations (Lipinski): 2
CX Acidic pKa: CX Basic pKa: 9.65CX LogP: 0.91CX LogD: -1.63
Aromatic Rings: 4Heavy Atoms: 43QED Weighted: 0.20Np Likeness Score: -0.73

References

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