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ClpP modulator-1

CAT: 0804-HY-175597Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-175597Size:1 Each
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Description
ClpP modulator-1 (Compound BC8a), a peptidomimetic, is an allosteric ClpP modulator. ClpP modulator-1 is a ClpP activator at low concentration with EC50s of 0.35 and 0.58 μM for for Neisseria meningitides ClpP (NmClpP) and Escherichia coli ClpP (EcClpP), resepectively. ClpP modulator-1 also inhibits peptidase activity at high concentration by competitively inhibiting substrate protein (LY-AMC) binding to ClpP C sites. ClpP modulator-1 has antibacterial activity. ClpP modulator-1 can be used for bacterial infections research[1].
CAS Number
2363753-48-2
UNSPSC
12352100
Target
ClpP
Related Pathways
Cell Cycle/DNA Damage
Field of Research
Infection
Smiles
COC1=CC(Cl)=C(C=C1)C(N[C@H](C(N[C@H](B(O)O)CC(C)C)=O)CC(C)C)=O
Molecular Formula
C19H30BClN2O5
Molecular Weight
412.72
References & Citations
[1] Barghash MM, et al. Small molecule dysregulation of ClpP activity via bidirectional allosteric pathways. Structure. 2025 Aug 5:S0969-2126 (25) 00261-8.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

[(1R)-1-[[(2S)-2-[(2-chloro-4-methoxybenzoyl)amino]-4-methylpentanoyl]amino]-3-methylbutyl]boronic acid
CAS Number2363753-48-2
PubChem CID138753287
IUPAC Name[(1R)-1-[[(2S)-2-[(2-chloro-4-methoxybenzoyl)amino]-4-methylpentanoyl]amino]-3-methylbutyl]boronic acid
Molecular FormulaC19H30BClN2O5
Molecular Weight412.7
Topological Polar Surface Area108
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count10
Heavy Atom Count28
Formal Charge0
Complexity507
SMILES
B([C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)C1=C(C=C(C=C1)OC)Cl)(O)O
InChI
InChI=1S/C19H30BClN2O5/c1-11(2)8-16(19(25)23-17(20(26)27)9-12(3)4)22-18(24)14-7-6-13(28-5)10-15(14)21/h6-7,10-12,16-17,26-27H,8-9H2,1-5H3,(H,22,24)(H,23,25)/t16-,17-/m0/s1
InChIKey
IUZAVACFOSUDSF-IRXDYDNUSA-N
Chemical Structure
2D Structure
2D structure of [(1R)-1-[[(2S)-2-[(2-chloro-4-methoxybenzoyl)amino]-4-methylpentanoyl]amino]-3-methylbutyl]boronic acid
CAS: 2363753-48-2
CID: 138753287
Formula: C19H30BClN2O5
MW: 412.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight412.7
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count5
Rotatable Bond Count10
Exact Mass412.1936299
Monoisotopic Mass412.1936299
Topological Polar Surface Area108 Ų
Heavy Atom Count28
Formal Charge0
Complexity507
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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