3-(1-(3,4-dichlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

Names and Identifiers

Canonical SMILES: Cc1cc(-c2nnc3n2CCCCC3)c(C)n1-c1ccc(Cl)c(Cl)c1

Standard InChI: InChI=1S/C19H20Cl2N4/c1-12-10-15(19-23-22-18-6-4-3-5-9-24(18)19)13(2)25(12)14-7-8-16(20)17(21)11-14/h7-8,10-11H,3-6,9H2,1-2H3

Standard InChI Key: XPTYTHZOTIZQJV-UHFFFAOYSA-N

Parent:

ALA3102994
3-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

LNCaP (8286 Activities)

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

A549 (127892 Activities)

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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

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

HSD17B4 Tbio Peroxisomal multifunctional enzyme type 2 (123 Activities)

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LDHB Tchem L-lactate dehydrogenase B chain (463 Activities)

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

LDHA Tchem L-lactate dehydrogenase A chain (1573 Activities)

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

HPGD Tchem 15-hydroxyprostaglandin dehydrogenase [NAD+] (24926 Activities)

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

GAPDH Glyceraldehyde-3-phosphate dehydrogenase (59 Activities)

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Liver microsome (4459 Activities)

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

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

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

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

Molecular Weight: 375.30	Molecular Weight (Monoisotopic): 374.1065	AlogP: 5.39	#Rotatable Bonds: 2
Polar Surface Area: 35.64	Molecular Species: NEUTRAL	HBA: 4	HBD: ┄
#RO5 Violations: 1	HBA (Lipinski): 4	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): 1
CX Acidic pKa: ┄	CX Basic pKa: 2.48	CX LogP: 4.95	CX LogD: 4.95
Aromatic Rings: 3	Heavy Atoms: 25	QED Weighted: 0.60	Np Likeness Score: -2.17

1. Duveau DY, Yasgar A, Wang Y, Hu X, Kouznetsova J, Brimacombe KR, Jadhav A, Simeonov A, Thomas CJ, Maloney DJ.. (2014) Structure-activity relationship studies and biological characterization of human NAD(+)-dependent 15-hydroxyprostaglandin dehydrogenase inhibitors., 24 (2): [PMID:24360556] [10.1016/j.bmcl.2013.11.081]
2. PubChem BioAssay data set,

Source(2):