ID: ALA4777304

Max Phase: Preclinical

Molecular Formula: C31H35F3N6O3S

Molecular Weight: 628.72

Molecule Type: Unknown

Associated Items:

Representations

Canonical SMILES:  CC(C)n1c(=O)c(-c2c(F)cc(NS(=O)(=O)Cc3ccc(F)cc3)cc2F)cc2cnc(N[C@H]3CC[C@H](N(C)C)CC3)nc21

Standard InChI:  InChI=1S/C31H35F3N6O3S/c1-18(2)40-29-20(16-35-31(37-29)36-22-9-11-24(12-10-22)39(3)4)13-25(30(40)41)28-26(33)14-23(15-27(28)34)38-44(42,43)17-19-5-7-21(32)8-6-19/h5-8,13-16,18,22,24,38H,9-12,17H2,1-4H3,(H,35,36,37)/t22-,24-

Standard InChI Key:  KXRGJOFBTUDTEE-HCGLCNNCSA-N

Associated Targets(Human)

Serine/threonine-protein kinase/endoribonuclease IRE1 1682 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: 628.72Molecular Weight (Monoisotopic): 628.2443AlogP: 5.68#Rotatable Bonds: 9
Polar Surface Area: 109.22Molecular Species: BASEHBA: 8HBD: 2
#RO5 Violations: 2HBA (Lipinski): 9HBD (Lipinski): 2#RO5 Violations (Lipinski): 2
CX Acidic pKa: 7.94CX Basic pKa: 10.22CX LogP: 3.22CX LogD: 2.58
Aromatic Rings: 4Heavy Atoms: 44QED Weighted: 0.25Np Likeness Score: -1.45

References

1. Sabnis RW.  (2020)  Novel Pyrido-pyrimidinones and Pteridinones as Endoribonuclease Inositol Requiring Enzyme 1 (IRE1α) Inhibitors for Treating Cancer.,  11  (12.0): [PMID:33335645] [10.1021/acsmedchemlett.0c00499]

Source