V013-9051 Screening compound: N,N-diethyl-5-(2-fluorobenzamido)-2-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]benzamide

V013-9051 Screening compound: N,N-diethyl-5-(2-fluorobenzamido)-2-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]benzamide
V013-9051 Screening compound: N,N-diethyl-5-(2-fluorobenzamido)-2-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound V013-9051
N,N-diethyl-5-(2-fluorobenzamido)-2-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]benzamide

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

V013-9051

Molecular Formula

C31H35FN4O4 (C31 H35 FN4 O4)

Compound Name

N,N-diethyl-5-(2-fluorobenzamido)-2-[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]benzamide

IUPAC name

NN-diethyl-5-(2-fluorobenzamido)-2-[4-(4-methoxybenzoyl)-14-diazepan-1-yl]benzamide

SMILES

CCN(CC)C(c(cc(cc1)NC(c(cccc2)c2F)=O)c1N(CCC1)CCN1C(c(cc1)ccc1OC)=O)=O

InChI

InChI=1S/C31H35FN4O4/c1-4-34(5-2)31(39)26-21-23(33-29(37)25-9-6-7-10-27(25)32)13-16-28(26)35-17-8-18-36(20-19-35)30(38)22-11-14-24(40-3)15-12-22/h6-7,9-16,21H,4-5,8,17-20H2,1-3H3,(H,33,37)

InChI Key

CTIMNKCRIHPIQY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14255756

Chemical and Physical Properties

Saltdata

not_available

Molecular Weight

546.64

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.055

Distribution Coefficient, logD

4.054

Water Solubility, LogSw

-4.10

Polar Surface Area

66.744

Acid Dissociation Constant (pKa)

10.44

Base Dissociation Constant (pKb)

7.24

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

32.30

V013-9051 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with V013-9051 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V013-9051?
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What is the minimum amount of V013-9051 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V013-9051
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V013-9051
  • 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 V013-9051 available by request