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Compounds
ALA2135778

SID104224796

ID: ALA2135778

Chembl Id: CHEMBL2135778

PubChem CID: 49852897

Max Phase: Preclinical

Molecular Formula: C18H20F3N5S

Molecular Weight: 395.45

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: Cc1cc(C)nc(NC(=S)N2CCN(c3cccc(C(F)(F)F)n3)CC2)c1

Standard InChI: InChI=1S/C18H20F3N5S/c1-12-10-13(2)22-15(11-12)24-17(27)26-8-6-25(7-9-26)16-5-3-4-14(23-16)18(19,20)21/h3-5,10-11H,6-9H2,1-2H3,(H,22,24,27)

Standard InChI Key: BUAWSIVASMCHFU-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA2135778
N-(4,6-dimethylpyridin-2-yl)-4-[6-(trifluoromethyl)pyridin-2-yl]piperazine-1-carbothioamide

Associated Targets(Human)

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HSD17B4 Tbio Peroxisomal multifunctional enzyme type 2 (123 Activities)

Discover Target: HSD17B4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PHGDH Tchem D-3-phosphoglycerate dehydrogenase (883 Activities)

Discover Target: PHGDH

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

ffp 4'-phosphopantetheinyl transferase ffp (24982 Activities)

Discover Target: ffp

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Molecule Features

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Small molecule	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 395.45	Molecular Weight (Monoisotopic): 395.1392	AlogP: 3.63	#Rotatable Bonds: 2
Polar Surface Area: 44.29	Molecular Species: NEUTRAL	HBA: 4	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 5	HBD (Lipinski): 1	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 4.49	CX LogP: 4.61	CX LogD: 4.61
Aromatic Rings: 2	Heavy Atoms: 27	QED Weighted: 0.78	Np Likeness Score: -2.09

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]

Source

Source(2):