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BMS-P5

CAT: 1410-M27535-05Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1410-M27535-05Size:25 mg
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Description
BMS-P5 is a specific and orally active Peptidylarginine Deiminase 4 (PAD4) inhibitor.
CAS Number
1549811-36-0
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
509.04
Molecular Formula
C27H33ClN6O2
Notes
Research use only, not for human use.
Receptor
COX|HO-1|NOS|Nrf2|PKC

Chemical Information

CID 140275843
CAS Number1549811-36-0
PubChem CID140275843
IUPAC Name[(2S,5R)-5-amino-2-methylpiperidin-1-yl]-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone;hydrochloride
Molecular FormulaC27H33ClN6O2
Molecular Weight509.0
Topological Polar Surface Area91.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count36
Formal Charge0
Complexity779
SMILES
C[C@H]1CC[C@H](CN1C(=O)C2=CC3=C(C(=C2)OC)N(C(=N3)C4=CC5=C(N4CC6CC6)N=CC=C5)C)N.Cl
InChI
InChI=1S/C27H32N6O2.ClH/c1-16-6-9-20(28)15-32(16)27(34)19-11-21-24(23(13-19)35-3)31(2)26(30-21)22-12-18-5-4-10-29-25(18)33(22)14-17-7-8-17;/h4-5,10-13,16-17,20H,6-9,14-15,28H2,1-3H3;1H/t16-,20+;/m0./s1
InChIKey
UMXWDEKCDIDCBA-VASSOYJASA-N
Chemical Structure
2D Structure
2D structure of CID 140275843
CAS: 1549811-36-0
CID: 140275843
Formula: C27H33ClN6O2
MW: 509.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight509.0
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass508.2353520
Monoisotopic Mass508.2353520
Topological Polar Surface Area91.2 Ų
Heavy Atom Count36
Formal Charge0
Complexity779
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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