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TRPML modulator 1

CAT: 0804-HY-169824-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-169824-02Size:5 mg
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Description
TRPML modulator 1 (compound A12) is a TRPML modulator that promotes autophagy. TRPML modulator 1 AC50 in the TFEB test is less than 2 mM[1].
CAS Number
2171065-77-1
UNSPSC
12352005
Target
Autophagy; TRP Channel
Related Pathways
Autophagy; Membrane Transporter/Ion Channel; Neuronal Signaling
Field of Research
Cancer; Neurological Disease; Cardiovascular Disease
Smiles
O=S(NC1=C(N2CCN(CC2)C3=CC=C(C=C3F)Cl)C=CC=C1)(C4=CC=C(S(=O)(N(C)C)=O)C=C4)=O
Molecular Formula
C24H26ClFN4O4S2
Molecular Weight
553.07
References & Citations
[1]Jorge Garcia FORTANET, et al. Trpml modulators. WO. WO2021127337A1. 2020-12-18.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

N1-(2-(4-(4-chloro-2-fluorophenyl)piperazin-1-yl)phenyl)-N4,N4-dimethylbenzene-1,4-disulfonamide
CAS Number2171065-77-1
PubChem CID139388677
IUPAC Name1-N-[2-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]phenyl]-4-N,4-N-dimethylbenzene-1,4-disulfonamide
Molecular FormulaC24H26ClFN4O4S2
Molecular Weight553.1
XLogP4
Topological Polar Surface Area107
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Heavy Atom Count36
Formal Charge0
Complexity927
SMILES
CN(C)S(=O)(=O)C1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC=C2N3CCN(CC3)C4=C(C=C(C=C4)Cl)F
InChI
InChI=1S/C24H26ClFN4O4S2/c1-28(2)36(33,34)20-10-8-19(9-11-20)35(31,32)27-22-5-3-4-6-24(22)30-15-13-29(14-16-30)23-12-7-18(25)17-21(23)26/h3-12,17,27H,13-16H2,1-2H3
InChIKey
YAZGOSKDIGLBNA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of N1-(2-(4-(4-chloro-2-fluorophenyl)piperazin-1-yl)phenyl)-N4,N4-dimethylbenzene-1,4-disulfonamide
CAS: 2171065-77-1
CID: 139388677
Formula: C24H26ClFN4O4S2
MW: 553.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight553.1
XLogP34
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Exact Mass552.1068035
Monoisotopic Mass552.1068035
Topological Polar Surface Area107 Ų
Heavy Atom Count36
Formal Charge0
Complexity927
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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