ID: ALA4534769

Max Phase: Preclinical

Molecular Formula: C24H28ClN7O

Molecular Weight: 465.99

Molecule Type: Unknown

Associated Items:

Representations

Canonical SMILES:  CN(c1cc(Cl)nn2c(-c3ccc4[nH]ncc4c3)cnc12)[C@H]1CC[C@H](N2CCOCC2)CC1

Standard InChI:  InChI=1S/C24H28ClN7O/c1-30(18-3-5-19(6-4-18)31-8-10-33-11-9-31)21-13-23(25)29-32-22(15-26-24(21)32)16-2-7-20-17(12-16)14-27-28-20/h2,7,12-15,18-19H,3-6,8-11H2,1H3,(H,27,28)/t18-,19-

Standard InChI Key:  CVMCFGQRXHCVJX-WGSAOQKQSA-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: 465.99Molecular Weight (Monoisotopic): 465.2044AlogP: 4.01#Rotatable Bonds: 4
Polar Surface Area: 74.58Molecular Species: NEUTRALHBA: 7HBD: 1
#RO5 Violations: 0HBA (Lipinski): 8HBD (Lipinski): 1#RO5 Violations (Lipinski): 0
CX Acidic pKa: 11.80CX Basic pKa: 7.97CX LogP: 3.38CX LogD: 2.71
Aromatic Rings: 4Heavy Atoms: 33QED Weighted: 0.49Np Likeness Score: -1.66

References

1. Colombano G, Caldwell JJ, Matthews TP, Bhatia C, Joshi A, McHardy T, Mok NY, Newbatt Y, Pickard L, Strover J, Hedayat S, Walton MI, Myers SM, Jones AM, Saville H, McAndrew C, Burke R, Eccles SA, Davies FE, Bayliss R, Collins I..  (2019)  Binding to an Unusual Inactive Kinase Conformation by Highly Selective Inhibitors of Inositol-Requiring Enzyme 1α Kinase-Endoribonuclease.,  62  (5): [PMID:30779566] [10.1021/acs.jmedchem.8b01721]

Source