V003-3617 Screening compound: 5,7-bis[(3,4-difluorophenyl)methoxy]-N-[3-(1H-imidazol-1-yl)propyl]-2,2-dimethyl-hexahydro-2H-1,3-benzodioxole-5-carboxamide

V003-3617 Screening compound: 5,7-bis[(3,4-difluorophenyl)methoxy]-N-[3-(1H-imidazol-1-yl)propyl]-2,2-dimethyl-hexahydro-2H-1,3-benzodioxole-5-carboxamide
V003-3617 Screening compound: 5,7-bis[(3,4-difluorophenyl)methoxy]-N-[3-(1H-imidazol-1-yl)propyl]-2,2-dimethyl-hexahydro-2H-1,3-benzodioxole-5-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound V003-3617
5,7-bis[(3,4-difluorophenyl)methoxy]-N-[3-(1H-imidazol-1-yl)propyl]-2,2-dimethyl-hexahydro-2H-1,3-benzodioxole-5-carboxamide

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

V003-3617

Molecular Formula

C30H33F4N3O5 (C30 H33 F4 N3 O5)

Compound Name

5,7-bis[(3,4-difluorophenyl)methoxy]-N-[3-(1H-imidazol-1-yl)propyl]-2,2-dimethyl-hexahydro-2H-1,3-benzodioxole-5-carboxamide

IUPAC name

(3aR5R7aS)-57-bis[(34-difluorophenyl)methoxy]-N-[3-(1H-imidazol-1-yl)propyl]-22-dimethyl-hexahydro-2H-13-benzodioxole-5-carboxamide

SMILES

CC(C)(O[C@@H]1C[C@](C2)(C(NCCCn3cncc3)=O)OCc(cc3)cc(F)c3F)O[C@H]1C2OCc(cc1)cc(F)c1F

InChI

InChI=1S/C30H33F4N3O5/c1-29(2)41-26-15-30(40-17-20-5-7-22(32)24(34)13-20,28(38)36-8-3-10-37-11-9-35-18-37)14-25(27(26)42-29)39-16-19-4-6-21(31)23(33)12-19/h4-7,9,11-13,18,25-27H,3,8,10,14-17H2,1-2H3,(H,36,38)/t25?,26-,27+,30+/m0/s1

InChI Key

QLJNYFNPYQBJEQ-BMIZCLJLSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

not_available

Molecular Weight

591.6

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.465

Distribution Coefficient, logD

4.223

Water Solubility, LogSw

-4.29

Polar Surface Area

65.458

Acid Dissociation Constant (pKa)

13.47

Base Dissociation Constant (pKb)

7.27

Number of Chiral Centers

4.00

Percent sp3 carbon bonding

46.70

V003-3617 in Drug Discovery

Included in Screening Libraries

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with V003-3617 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V003-3617?
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What is the minimum amount of V003-3617 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V003-3617
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V003-3617
  • 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 V003-3617 available by request