ID: ALA3394683

Max Phase: Preclinical

Molecular Formula: C18H16FN7O2S

Molecular Weight: 413.44

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  Cc1nc(-n2cnn(Cc3ccc(F)cc3)c2=O)sc1C(=O)NCc1cc[nH]n1

Standard InChI:  InChI=1S/C18H16FN7O2S/c1-11-15(16(27)20-8-14-6-7-21-24-14)29-17(23-11)25-10-22-26(18(25)28)9-12-2-4-13(19)5-3-12/h2-7,10H,8-9H2,1H3,(H,20,27)(H,21,24)

Standard InChI Key:  YQQDINFODVIWMR-UHFFFAOYSA-N

Associated Targets(Human)

Acyl-CoA desaturase 1011 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Acyl-CoA desaturase 1 352 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Liver microsome 4459 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Fatty acid desaturase 2 39 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Fatty acid desaturase 1 136 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: 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: 413.44Molecular Weight (Monoisotopic): 413.1070AlogP: 1.64#Rotatable Bonds: 6
Polar Surface Area: 110.49Molecular Species: NEUTRALHBA: 8HBD: 2
#RO5 Violations: 0HBA (Lipinski): 9HBD (Lipinski): 2#RO5 Violations (Lipinski): 0
CX Acidic pKa: 12.86CX Basic pKa: 2.13CX LogP: 2.16CX LogD: 2.16
Aromatic Rings: 4Heavy Atoms: 29QED Weighted: 0.50Np Likeness Score: -2.54

References

1. Sun S, Zhang Z, Pokrovskaia N, Chowdhury S, Jia Q, Chang E, Khakh K, Kwan R, McLaren DG, Radomski CC, Ratkay LG, Fu J, Dales NA, Winther MD..  (2015)  Discovery of triazolone derivatives as novel, potent stearoyl-CoA desaturase-1 (SCD1) inhibitors.,  23  (3): [PMID:25555732] [10.1016/j.bmc.2014.12.014]

Source