SID104224580

ID: ALA2142475

Chembl Id: CHEMBL2142475

PubChem CID: 49852801

Max Phase: Preclinical

Molecular Formula: C19H20F3N3S

Molecular Weight: 379.45

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1ccnc(NC(=S)N2CCC(c3cccc(C(F)(F)F)c3)CC2)c1

Standard InChI:  InChI=1S/C19H20F3N3S/c1-13-5-8-23-17(11-13)24-18(26)25-9-6-14(7-10-25)15-3-2-4-16(12-15)19(20,21)22/h2-5,8,11-12,14H,6-7,9-10H2,1H3,(H,23,24,26)

Standard InChI Key:  BKTYFEQCNXQKLS-UHFFFAOYSA-N

Associated Targets(Human)

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HSD17B4 Tbio Peroxisomal multifunctional enzyme type 2 (123 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

ffp 4'-phosphopantetheinyl transferase ffp (24982 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

Calculated Properties

Molecular Weight: 379.45Molecular Weight (Monoisotopic): 379.1330AlogP: 4.99#Rotatable Bonds: 2
Polar Surface Area: 28.16Molecular Species: NEUTRALHBA: 2HBD: 1
#RO5 Violations: HBA (Lipinski): 3HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 3.74CX LogP: 5.25CX LogD: 5.25
Aromatic Rings: 2Heavy Atoms: 26QED Weighted: 0.74Np Likeness Score: -1.67

References

1. PubChem BioAssay data set, 
2. Foley TL, Rai G, Yasgar A, Daniel T, Baker HL, Attene-Ramos M, Kosa NM, Leister W, Burkart MD, Jadhav A, Simeonov A, Maloney DJ..  (2014)  4-(3-Chloro-5-(trifluoromethyl)pyridin-2-yl)-N-(4-methoxypyridin-2-yl)piperazine-1-carbothioamide (ML267), a potent inhibitor of bacterial phosphopantetheinyl transferase that attenuates secondary metabolism and thwarts bacterial growth.,  57  (3): [PMID:24450337] [10.1021/jm401752p]