V004-5617 Screening compound: 2-{[1-(2-chlorophenyl)-4,5-dihydro-1H-pyrrolo[1,2-a][1,4]diazepin-2(3H)-yl]methyl}phenol

V004-5617 Screening compound: 2-{[1-(2-chlorophenyl)-4,5-dihydro-1H-pyrrolo[1,2-a][1,4]diazepin-2(3H)-yl]methyl}phenol
V004-5617 Screening compound: 2-{[1-(2-chlorophenyl)-4,5-dihydro-1H-pyrrolo[1,2-a][1,4]diazepin-2(3H)-yl]methyl}phenol alternative view

Chemical Structure Depiction of ChemDiv screening compound V004-5617
2-{[1-(2-chlorophenyl)-4,5-dihydro-1H-pyrrolo[1,2-a][1,4]diazepin-2(3H)-yl]methyl}phenol

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

V004-5617

Molecular Formula

C21H21ClN2O (C21 H21 ClN2 O)

Compound Name

2-{[1-(2-chlorophenyl)-4,5-dihydro-1H-pyrrolo[1,2-a][1,4]diazepin-2(3H)-yl]methyl}phenol

IUPAC name

2-{[1-(2-chlorophenyl)-1H2H3H4H5H-pyrrolo[12-a][14]diazepin-2-yl]methyl}phenol

SMILES

Oc1c(CN(CCCn2c3ccc2)C3c(cccc2)c2Cl)cccc1

InChI

InChI=1S/C21H21ClN2O/c22-18-9-3-2-8-17(18)21-19-10-5-12-23(19)13-6-14-24(21)15-16-7-1-4-11-20(16)25/h1-5,7-12,21,25H,6,13-15H2/t21-/m1/s1

InChI Key

SKGQIYCYFNCTJQ-OAQYLSRUSA-N

MDL Number (MFCD)

MFCD19888047

Chemical and Physical Properties

Saltdata

not_available

Molecular Weight

352.86

Hydrogen Bond Acceptors Count

2.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

4.781

Distribution Coefficient, logD

4.777

Water Solubility, LogSw

-4.29

Polar Surface Area

22.490

Acid Dissociation Constant (pKa)

10.53

Base Dissociation Constant (pKb)

5.36

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

23.81

V004-5617 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with V004-5617 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V004-5617?
Check Price and Availability of V004-5617, 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 V004-5617 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V004-5617
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V004-5617
  • 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 V004-5617 available by request