ID: ALA4517387

Max Phase: Preclinical

Molecular Formula: C20H21N3O2S

Molecular Weight: 367.47

Molecule Type: Unknown

Associated Items:

Representations

Canonical SMILES:  CC1=NC(c2cn(S(=O)(=O)c3ccccc3C)c3ccc(C)cc23)CN1

Standard InChI:  InChI=1S/C20H21N3O2S/c1-13-8-9-19-16(10-13)17(18-11-21-15(3)22-18)12-23(19)26(24,25)20-7-5-4-6-14(20)2/h4-10,12,18H,11H2,1-3H3,(H,21,22)

Standard InChI Key:  VIYGPZIYLSPDBJ-UHFFFAOYSA-N

Associated Targets(Human)

Kallikrein 7 657 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Kallikrein-7 46 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: 367.47Molecular Weight (Monoisotopic): 367.1354AlogP: 3.56#Rotatable Bonds: 3
Polar Surface Area: 63.46Molecular Species: BASEHBA: 5HBD: 1
#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: 9.74CX LogP: 3.21CX LogD: 1.13
Aromatic Rings: 3Heavy Atoms: 26QED Weighted: 0.77Np Likeness Score: -0.80

References

1. Murafuji H, Muto T, Goto M, Imajo S, Sugawara H, Oyama Y, Minamitsuji Y, Miyazaki S, Murai K, Fujioka H..  (2019)  Discovery and structure-activity relationship of imidazolinylindole derivatives as kallikrein 7 inhibitors.,  29  (2): [PMID:30522951] [10.1016/j.bmcl.2018.11.011]

Source