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Benzomalvin C

CAT: 0804-HY-116620Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-116620Size:1 mg
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Description
Benzomalvin C is a weak antagonist of the neurokinin-1 (NK1) receptor inhibiting binding of substance P by 46% when used at 100 μg/mL in vitro. It is also a weak inhibitor of indolamine 2,3-dioxygenase (IDO) with an IC50 value of 130 μM for recombinant IDO. It is isolated from Penicillium and contains an epoxide group at C-19 and C-20, which is not present in benzomalvins A, B, or E.
CAS Number
157047-98-8
UNSPSC
12352005
Hazard Statement
H301-H410
Target
Neurokinin Receptor
Type
Reference compound
Related Pathways
GPCR/G Protein; Neuronal Signaling
Applications
COVID-19-immunoregulation
Field of Research
Infection
Assay Protocol
https://www.medchemexpress.com/benzomalvin-c.html
Smiles
O=C1C2=C(N=C3N1C4=C(C(N([C@]35O[C@@H]5C6=CC=CC=C6)C)=O)C=CC=C4)C=CC=C2
Molecular Formula
C24H17N3O3
Molecular Weight
395.41
Precautions
P264-P270-P273-P330-P391-P405-P501
References & Citations
[1]Jang, et al. Benzomalvin E, an indoleamine 2,3-dioxygenase inhibitor isolated from Penicillium sp. FN070315. J. Antibiot. (Tokyo) 65 (4), 215-217 (2012) .
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Benzomalvin C

Benzomalvin C is a pyrimidodiazepine.

CAS Number157047-98-8
PubChem CID23902330
IUPAC Name(2S,3S)-6'-methyl-3-phenylspiro[oxirane-2,7'-quinazolino[3,2-a][1,4]benzodiazepine]-5',13'-dione
Molecular FormulaC24H17N3O3
Molecular Weight395.4
XLogP2.8
Topological Polar Surface Area65.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Heavy Atom Count30
Formal Charge0
Complexity776
SMILES
CN1C(=O)C2=CC=CC=C2N3C(=O)C4=CC=CC=C4N=C3[C@]15[C@@H](O5)C6=CC=CC=C6
InChI
InChI=1S/C24H17N3O3/c1-26-21(28)17-12-6-8-14-19(17)27-22(29)16-11-5-7-13-18(16)25-23(27)24(26)20(30-24)15-9-3-2-4-10-15/h2-14,20H,1H3/t20-,24+/m0/s1
InChIKey
TWDKBDSVUUKABK-GBXCKJPGSA-N
Chemical Structure
2D Structure
2D structure of Benzomalvin C
CAS: 157047-98-8
CID: 23902330
Formula: C24H17N3O3
MW: 395.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight395.4
XLogP32.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Exact Mass395.12699141
Monoisotopic Mass395.12699141
Topological Polar Surface Area65.5 Ų
Heavy Atom Count30
Formal Charge0
Complexity776
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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