V002-0461 Screening compound: 4-methyl-2-({1-[4-(trifluoromethyl)phenyl]-1H,2H,3H,4H,5H-pyrrolo[1,2-a][1,4]diazepin-2-yl}methyl)phenol

V002-0461 Screening compound: 4-methyl-2-({1-[4-(trifluoromethyl)phenyl]-1H,2H,3H,4H,5H-pyrrolo[1,2-a][1,4]diazepin-2-yl}methyl)phenol
V002-0461 Screening compound: 4-methyl-2-({1-[4-(trifluoromethyl)phenyl]-1H,2H,3H,4H,5H-pyrrolo[1,2-a][1,4]diazepin-2-yl}methyl)phenol alternative view

Chemical Structure Depiction of ChemDiv screening compound V002-0461
4-methyl-2-({1-[4-(trifluoromethyl)phenyl]-1H,2H,3H,4H,5H-pyrrolo[1,2-a][1,4]diazepin-2-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

V002-0461

Molecular Formula

C23H23F3N2O (C23 H23 F3 N2 O)

Compound Name

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

IUPAC name

4-methyl-2-({1-[4-(trifluoromethyl)phenyl]-1H2H3H4H5H-pyrrolo[12-a][14]diazepin-2-yl}methyl)phenol

SMILES

Cc(cc1)cc(CN(CCCn2c3ccc2)C3c2ccc(C(F)(F)F)cc2)c1O

InChI

InChI=1S/C23H23F3N2O/c1-16-5-10-21(29)18(14-16)15-28-13-3-12-27-11-2-4-20(27)22(28)17-6-8-19(9-7-17)23(24,25)26/h2,4-11,14,22,29H,3,12-13,15H2,1H3/t22-/m1/s1

InChI Key

BWPVJELHAPNDQG-JOCHJYFZSA-N

MDL Number (MFCD)

MFCD19888039

Chemical and Physical Properties

Saltdata

not_available

Molecular Weight

400.44

Hydrogen Bond Acceptors Count

2.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

5.371

Distribution Coefficient, logD

5.280

Water Solubility, LogSw

-5.27

Polar Surface Area

22.490

Acid Dissociation Constant (pKa)

10.96

Base Dissociation Constant (pKb)

6.77

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

30.40

V002-0461 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Allosteric Kinases Inhibitors Library (23117 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 V002-0461 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V002-0461?
Check Price and Availability of V002-0461, 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 V002-0461 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V002-0461
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V002-0461
  • 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 V002-0461 available by request