5-((3-carboxy-5-methyl-4-oxocyclohexa-2,5-dienylidene)(2,6-dichlorophenyl)methyl)-2-hydroxy-3-methylbenzoic acid

Names and Identifiers

Canonical SMILES: CC1=C/C(=C(\c2cc(C)c(O)c(C(=O)O)c2)c2c(Cl)cccc2Cl)C=C(C(=O)O)C1=O

Standard InChI: InChI=1S/C23H16Cl2O6/c1-10-6-12(8-14(20(10)26)22(28)29)18(19-16(24)4-3-5-17(19)25)13-7-11(2)21(27)15(9-13)23(30)31/h3-9,26H,1-2H3,(H,28,29)(H,30,31)/b18-13-

Standard InChI Key: IRQJHUBPRAPSRP-AQTBWJFISA-N

Molfile:

 
     RDKit          2D

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   19.8290  -16.3782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4609  -15.1610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5825  -13.9277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4704  -16.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7051  -14.3319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8834  -17.6028    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   17.7111  -17.5963    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

Parent:

ALA4781645
5-[(Z)-(3-carboxy-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)-(2,6-dichlorophenyl)methyl]-2-hydroxy-3-methylbenzoic acid

Associated Targets(Human)

CTH Tchem Cystathionine gamma-lyase (128 Activities)

Discover Target: CTH

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: Unknown	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: 459.28	Molecular Weight (Monoisotopic): 458.0324	AlogP: 5.05	#Rotatable Bonds: 4
Polar Surface Area: 111.90	Molecular Species: ACID	HBA: 4	HBD: 3
#RO5 Violations: 1	HBA (Lipinski): 6	HBD (Lipinski): 3	#RO5 Violations (Lipinski): 1
CX Acidic pKa: 2.62	CX Basic pKa: ┄	CX LogP: 6.17	CX LogD: -0.74
Aromatic Rings: 2	Heavy Atoms: 31	QED Weighted: 0.55	Np Likeness Score: 0.19

References

1. Hu Y,Wang L,Han X,Zhou Y,Zhang T,Wang L,Hong T,Zhang W,Guo XX,Sun J,Qi Y,Yu J,Liu H,Wu F. (2019) Discovery of a Bioactive Inhibitor with a New Scaffold for Cystathionine γ-Lyase., 62 (3): [PMID:30562026] [10.1021/acs.jmedchem.8b01720]

Source

Source(1):

Scientific Literature