SID104224455

ID: ALA2132783

Chembl Id: CHEMBL2132783

PubChem CID: 49853100

Max Phase: Preclinical

Molecular Formula: C19H19F3N4O2S

Molecular Weight: 424.45

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  COC(=O)c1ccnc(NC(=S)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1

Standard InChI:  InChI=1S/C19H19F3N4O2S/c1-28-17(27)13-5-6-23-16(11-13)24-18(29)26-9-7-25(8-10-26)15-4-2-3-14(12-15)19(20,21)22/h2-6,11-12H,7-10H2,1H3,(H,23,24,29)

Standard InChI Key:  PTQSGXFDRMCRBZ-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
PHGDH Tchem D-3-phosphoglycerate dehydrogenase (883 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: 424.45Molecular Weight (Monoisotopic): 424.1181AlogP: 3.41#Rotatable Bonds: 3
Polar Surface Area: 57.70Molecular Species: NEUTRALHBA: 5HBD: 1
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 2.58CX LogP: 4.21CX LogD: 4.21
Aromatic Rings: 2Heavy Atoms: 29QED Weighted: 0.60Np Likeness Score: -1.77

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]
3. Rohde JM, Brimacombe KR, Liu L, Pacold ME, Yasgar A, Cheff DM, Lee TD, Rai G, Baljinnyam B, Li Z, Simeonov A, Hall MD, Shen M, Sabatini DM, Boxer MB..  (2018)  Discovery and optimization of piperazine-1-thiourea-based human phosphoglycerate dehydrogenase inhibitors.,  26  (8): [PMID:29555419] [10.1016/j.bmc.2018.02.016]