ZC44-0001 Screening compound: 1-benzyl-5-(3-methyl-1H-1,2,4-triazol-5-yl)-4-(2-methylpropyl)-1,4-diazepane

ZC44-0001 Screening compound: 1-benzyl-5-(3-methyl-1H-1,2,4-triazol-5-yl)-4-(2-methylpropyl)-1,4-diazepane
ZC44-0001 Screening compound: 1-benzyl-5-(3-methyl-1H-1,2,4-triazol-5-yl)-4-(2-methylpropyl)-1,4-diazepane alternative view

Chemical Structure Depiction of ChemDiv screening compound ZC44-0001
1-benzyl-5-(3-methyl-1H-1,2,4-triazol-5-yl)-4-(2-methylpropyl)-1,4-diazepane

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

ZC44-0001

Molecular Formula

C19H29N5 (C19 H29 N5)

Compound Name

1-benzyl-5-(3-methyl-1H-1,2,4-triazol-5-yl)-4-(2-methylpropyl)-1,4-diazepane

IUPAC name

1-benzyl-5-(3-methyl-1H-124-triazol-5-yl)-4-(2-methylpropyl)-14-diazepane

SMILES

CC(C)CN(CCN(Cc1ccccc1)CC1)C1c1nc(C)n[nH]1

InChI

InChI=1S/C19H29N5/c1-15(2)13-24-12-11-23(14-17-7-5-4-6-8-17)10-9-18(24)19-20-16(3)21-22-19/h4-8,15,18H,9-14H2,1-3H3,(H,20,21,22)/t18-/m0/s1

InChI Key

WAIWWIJTPVBHSN-SFHVURJKSA-N

MDL Number (MFCD)

MFCD31957945

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

327.47

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.791

Distribution Coefficient, logD

2.756

Water Solubility, LogSw

-2.90

Polar Surface Area

41.371

Acid Dissociation Constant (pKa)

10.21

Base Dissociation Constant (pKb)

6.33

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

57.90

ZC44-0001 in Drug Discovery

Included in Screening Libraries

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

PPI Helix Turn 3D-Mimetics Library (71298 compounds)

Protein-Protein Interaction Library (218420 compounds)

Alpha-Helix Mimetics Library (25899 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics
  • Cyclic compounds

References: we are preparing a list of scientific research reports with ZC44-0001 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound ZC44-0001?
Check Price and Availability of ZC44-0001, 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 ZC44-0001 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for ZC44-0001
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for ZC44-0001
  • 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 ZC44-0001 available by request