Batzelladine D

CAT: 0804-HY-N10401Size: InquireDry Ice: NoHazardous: No

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CAS Number

161596-65-2

UNSPSC Description

Batzelladine D (Compound 1) is an inhibitor of the catalytic and functional activity of Pdr5p transporter. Batzelladine D inhibits Pdr5p ATPase activity with an IC50 of 7.1 µM. Batzelladine D shows antifungal, antiparasitic, antiviral, antibacterial and antitumoral activities[1].

Target Antigen

Bacterial; Fungal; Parasite

Type

Natural Products

Related Pathways

Anti-infection

Applications

COVID-19-anti-virus

Field of Research

Cancer; Infection

Assay Protocol

https://www.medchemexpress.com/batzelladine-d.html

Solubility

10 mM in DMSO

Smiles

N=C(N)NCCCCOC([C@@H]1[C@@]2([H])N3C(N[C@@H](C[C@]3([H])CC2)CCCCCCCCC)=N[C@@H]1C)=O

Molecular Weight

462.67

References & Citations

[1]Domingos LTS, et al. Batzelladine D and norbatzelladine L purified from marine sponge Monanchora arbuscula induce the reversal of fluconazole. Bioorg Chem. 2020 Dec;105:104402.

Shipping Conditions

Room temperature

Clinical Information

No Development Reported

Chemical Information

Batzelladine D

structure in first source

CAS Number	161596-65-2
PubChem CID	122179200
IUPAC Name	4-(diaminomethylideneamino)butyl (1S,4S,5S,6R,10R)-6-methyl-10-nonyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene-5-carboxylate
Molecular Formula	C25H46N6O2
Molecular Weight	462.7
XLogP	4
Topological Polar Surface Area	118
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	15
Heavy Atom Count	33
Formal Charge	0
Complexity	678

SMILES

CCCCCCCCC[C@@H]1C[C@@H]2CC[C@@H]3N2C(=N[C@@H]([C@@H]3C(=O)OCCCCN=C(N)N)C)N1

InChI

InChI=1S/C25H46N6O2/c1-3-4-5-6-7-8-9-12-19-17-20-13-14-21-22(18(2)29-25(30-19)31(20)21)23(32)33-16-11-10-15-28-24(26)27/h18-22H,3-17H2,1-2H3,(H,29,30)(H4,26,27,28)/t18-,19-,20+,21+,22+/m1/s1

InChIKey

ADTVXWWEQNJMHD-AANPDWTMSA-N

Chemical Structure

2D Structure

CAS: 161596-65-2

CID: 122179200

Formula: C25H46N6O2

MW: 462.7

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	462.7
XLogP3	4
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	15
Exact Mass	462.36822473
Monoisotopic Mass	462.36822473
Topological Polar Surface Area	118 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	678
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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