ID: ALA4791823

Max Phase: Preclinical

Molecular Formula: C28H33ClN6O4S

Molecular Weight: 585.13

Molecule Type: Unknown

Associated Items:

Representations

Canonical SMILES:  COc1cc(NC(=O)/C=C/CN2CCCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1

Standard InChI:  InChI=1S/C28H33ClN6O4S/c1-19(2)40(37,38)25-10-5-4-9-23(25)32-27-21(29)18-30-28(34-27)33-22-13-12-20(17-24(22)39-3)31-26(36)11-8-16-35-14-6-7-15-35/h4-5,8-13,17-19H,6-7,14-16H2,1-3H3,(H,31,36)(H2,30,32,33,34)/b11-8+

Standard InChI Key:  MNHVTHUEYIGNMK-DHZHZOJOSA-N

Associated Targets(Human)

KARPAS-299 888 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

HCC78 247 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

NCI-H1975 4994 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: 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: 585.13Molecular Weight (Monoisotopic): 584.1973AlogP: 5.40#Rotatable Bonds: 11
Polar Surface Area: 125.55Molecular Species: BASEHBA: 9HBD: 3
#RO5 Violations: 2HBA (Lipinski): 10HBD (Lipinski): 3#RO5 Violations (Lipinski): 2
CX Acidic pKa: 11.55CX Basic pKa: 8.75CX LogP: 4.78CX LogD: 3.41
Aromatic Rings: 3Heavy Atoms: 40QED Weighted: 0.25Np Likeness Score: -1.58

References

1. Zhu M,Li W,Zhao T,Chen Y,Li T,Wei S,Guo M,Zhai X.  (2020)  Fragment-based modification of 2,4-diarylaminopyrimidine derivatives as ALK and ROS1 dual inhibitors to overcome secondary mutants.,  28  (20.0): [PMID:33069075] [10.1016/j.bmc.2020.115719]

Source