F514-0133 Screening compound: N-[2-(azepan-1-yl)ethyl]-3-[5-(pyrrolidine-1-sulfonyl)-1H-1,2,3-benzotriazol-1-yl]propanamide

F514-0133 Screening compound: N-[2-(azepan-1-yl)ethyl]-3-[5-(pyrrolidine-1-sulfonyl)-1H-1,2,3-benzotriazol-1-yl]propanamide
F514-0133 Screening compound: N-[2-(azepan-1-yl)ethyl]-3-[5-(pyrrolidine-1-sulfonyl)-1H-1,2,3-benzotriazol-1-yl]propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound F514-0133
N-[2-(azepan-1-yl)ethyl]-3-[5-(pyrrolidine-1-sulfonyl)-1H-1,2,3-benzotriazol-1-yl]propanamide

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

F514-0133

Molecular Formula

C21H32N6O3S (C21 H32 N6 O3 S)

Compound Name

N-[2-(azepan-1-yl)ethyl]-3-[5-(pyrrolidine-1-sulfonyl)-1H-1,2,3-benzotriazol-1-yl]propanamide

IUPAC name

N-[2-(azepan-1-yl)ethyl]-3-[5-(pyrrolidine-1-sulfonyl)-1H-123-benzotriazol-1-yl]propanamide

SMILES

O=C(CCn1nnc2c1ccc(S(N1CCCC1)(=O)=O)c2)NCCN1CCCCCC1

InChI

InChI=1S/C21H32N6O3S/c28-21(22-10-16-25-11-3-1-2-4-12-25)9-15-27-20-8-7-18(17-19(20)23-24-27)31(29,30)26-13-5-6-14-26/h7-8,17H,1-6,9-16H2,(H,22,28)

InChI Key

XRCFEADDJMUYKC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27171415

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

448.59

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

1.328

Distribution Coefficient, logD

-0.371

Water Solubility, LogSw

-2.43

Polar Surface Area

86.346

Acid Dissociation Constant (pKa)

13.59

Base Dissociation Constant (pKb)

9.09

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

66.70

F514-0133 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

GABA Library (7115 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Eye
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • GPCR
  • Ion Channels
  • Phosphatases
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with F514-0133 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound F514-0133?
Check Price and Availability of F514-0133, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of F514-0133 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for F514-0133
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for F514-0133
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of F514-0133 available by request