D322-0003 Screening compound: 1-{4a,5,6,7,8,8a-hexahydro-4H-spiro[[1,2,4]triazolo[3,2-b]quinazoline-9,1'-cyclohexan]-4-yl}propan-1-one

D322-0003 Screening compound: 1-{4a,5,6,7,8,8a-hexahydro-4H-spiro[[1,2,4]triazolo[3,2-b]quinazoline-9,1'-cyclohexan]-4-yl}propan-1-one
D322-0003 Screening compound: 1-{4a,5,6,7,8,8a-hexahydro-4H-spiro[[1,2,4]triazolo[3,2-b]quinazoline-9,1'-cyclohexan]-4-yl}propan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound D322-0003
1-{4a,5,6,7,8,8a-hexahydro-4H-spiro[[1,2,4]triazolo[3,2-b]quinazoline-9,1'-cyclohexan]-4-yl}propan-1-one

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

D322-0003

Molecular Formula

C17H26N4O (C17 H26 N4 O)

Compound Name

1-{4a,5,6,7,8,8a-hexahydro-4H-spiro[[1,2,4]triazolo[3,2-b]quinazoline-9,1'-cyclohexan]-4-yl}propan-1-one

IUPAC name

1-[(4aS8aR)-4a56788a-hexahydro-4H-spiro[[124]triazolo[32-b]quinazoline-91'-cyclohexan]-4-yl]propan-1-one

SMILES

CCC(N1c2ncnn2C2(CCCCC2)[C@H]2[C@@H]1CCCC2)=O

InChI

InChI=1S/C17H26N4O/c1-2-15(22)20-14-9-5-4-8-13(14)17(10-6-3-7-11-17)21-16(20)18-12-19-21/h12-14H,2-11H2,1H3/t13-,14-/m0/s1

InChI Key

KKYJQKJYIHJQSW-KBPBESRZSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

302.42

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.990

Distribution Coefficient, logD

2.990

Water Solubility, LogSw

-3.05

Polar Surface Area

38.573

Acid Dissociation Constant (pKa)

22.12

Base Dissociation Constant (pKb)

0.14

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

82.40

D322-0003 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Protein-Protein Interaction Library (218420 compounds)

Soluble Diversity Library (15920 compounds)

Spiro Library (21655 compounds)

Akt-Targeted Library (14764 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
  • Cyclic compounds
Therapeutical areas:
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with D322-0003 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D322-0003?
Check Price and Availability of D322-0003, 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 D322-0003 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D322-0003
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D322-0003
  • 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 D322-0003 available by request