V003-3502 Screening compound: 3-{4-[(3,5-difluorophenyl)methyl]-2-ethyl-3-oxo-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-1-[4-(propan-2-yl)phenyl]urea

V003-3502 Screening compound: 3-{4-[(3,5-difluorophenyl)methyl]-2-ethyl-3-oxo-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-1-[4-(propan-2-yl)phenyl]urea
V003-3502 Screening compound: 3-{4-[(3,5-difluorophenyl)methyl]-2-ethyl-3-oxo-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-1-[4-(propan-2-yl)phenyl]urea alternative view

Chemical Structure Depiction of ChemDiv screening compound V003-3502
3-{4-[(3,5-difluorophenyl)methyl]-2-ethyl-3-oxo-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-1-[4-(propan-2-yl)phenyl]urea

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

V003-3502

Molecular Formula

C28H29F2N3O3 (C28 H29 F2 N3 O3)

Compound Name

3-{4-[(3,5-difluorophenyl)methyl]-2-ethyl-3-oxo-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl}-1-[4-(propan-2-yl)phenyl]urea

IUPAC name

3-{4-[(35-difluorophenyl)methyl]-2-ethyl-3-oxo-2345-tetrahydro-14-benzoxazepin-7-yl}-1-[4-(propan-2-yl)phenyl]urea

SMILES

CCC(C(N(Cc1cc(F)cc(F)c1)C1)=O)Oc(cc2)c1cc2NC(Nc1ccc(C(C)C)cc1)=O

InChI

InChI=1S/C28H29F2N3O3/c1-4-25-27(34)33(15-18-11-21(29)14-22(30)12-18)16-20-13-24(9-10-26(20)36-25)32-28(35)31-23-7-5-19(6-8-23)17(2)3/h5-14,17,25H,4,15-16H2,1-3H3,(H2,31,32,35)/t25-/m0/s1

InChI Key

KHPMTPKIBOVUAN-VWLOTQADSA-N

MDL Number (MFCD)

MFCD19854645

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

493.55

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

6.938

Distribution Coefficient, logD

6.938

Water Solubility, LogSw

-5.70

Polar Surface Area

57.078

Acid Dissociation Constant (pKa)

13.22

Base Dissociation Constant (pKb)

0.45

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

28.60

V003-3502 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Anticancer Library (62698 compounds)

PI3K-Targeted Library (17255 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with V003-3502 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V003-3502?
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What is the minimum amount of V003-3502 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V003-3502
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V003-3502
  • 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 V003-3502 available by request