S637-3331 Screening compound: N-[3-(1H-imidazol-1-ylmethyl)-4-methoxybenzyl]-N-methyl-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)amine

S637-3331 Screening compound: N-[3-(1H-imidazol-1-ylmethyl)-4-methoxybenzyl]-N-methyl-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)amine
S637-3331 Screening compound: N-[3-(1H-imidazol-1-ylmethyl)-4-methoxybenzyl]-N-methyl-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)amine alternative view

Chemical Structure Depiction of ChemDiv screening compound S637-3331
N-[3-(1H-imidazol-1-ylmethyl)-4-methoxybenzyl]-N-methyl-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)amine

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

S637-3331

Molecular Formula

C21H28N6O (C21 H28 N6 O)

Compound Name

N-[3-(1H-imidazol-1-ylmethyl)-4-methoxybenzyl]-N-methyl-N-(3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl)amine

IUPAC name

N-({3-[(1H-imidazol-1-yl)methyl]-4-methoxyphenyl}methyl)-N3-dimethyl-5H6H7H8H9H-[124]triazolo[43-a]azepin-7-amine

SMILES

Cc1nnc(CC2)n1CCC2N(C)Cc(cc1)cc(Cn2cncc2)c1OC

InChI

InChI=1S/C21H28N6O/c1-16-23-24-21-7-5-19(8-10-27(16)21)25(2)13-17-4-6-20(28-3)18(12-17)14-26-11-9-22-15-26/h4,6,9,11-12,15,19H,5,7-8,10,13-14H2,1-3H3/t19-/m0/s1

InChI Key

FZUVYWQOEAXDSW-IBGZPJMESA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

380.49

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.180

Distribution Coefficient, logD

-0.546

Water Solubility, LogSw

-1.67

Polar Surface Area

49.088

Acid Dissociation Constant (pKa)

20.59

Base Dissociation Constant (pKb)

9.12

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

47.62

S637-3331 in Drug Discovery

Included in Screening Libraries

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

Protein-Protein Interaction Library (218420 compounds)

Alpha-Helix Mimetics Library (25899 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with S637-3331 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S637-3331?
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What is the minimum amount of S637-3331 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S637-3331
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S637-3331
  • 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 S637-3331 available by request