S905-1047 Screening compound: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[4-(7-isopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)piperidino]-1-propanone

S905-1047 Screening compound: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[4-(7-isopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)piperidino]-1-propanone
S905-1047 Screening compound: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[4-(7-isopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)piperidino]-1-propanone alternative view

Chemical Structure Depiction of ChemDiv screening compound S905-1047
3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[4-(7-isopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)piperidino]-1-propanone

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

S905-1047

Molecular Formula

C22H35N7O (C22 H35 N7 O)

Compound Name

3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[4-(7-isopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)piperidino]-1-propanone

IUPAC name

3-(35-dimethyl-1H-pyrazol-1-yl)-1-{4-[7-(propan-2-yl)-5H6H7H8H9H-[124]triazolo[43-d][14]diazepin-3-yl]piperidin-1-yl}propan-1-one

SMILES

CC(C)N1CCn2c(C(CC3)CCN3C(CCn3nc(C)cc3C)=O)nnc2CC1

InChI

InChI=1S/C22H35N7O/c1-16(2)26-11-7-20-23-24-22(28(20)14-13-26)19-5-9-27(10-6-19)21(30)8-12-29-18(4)15-17(3)25-29/h15-16,19H,5-14H2,1-4H3

InChI Key

CUAMXIZXUVZDJA-UHFFFAOYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

413.57

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

0.388

Distribution Coefficient, logD

-0.585

Water Solubility, LogSw

-0.88

Polar Surface Area

59.233

Acid Dissociation Constant (pKa)

21.10

Base Dissociation Constant (pKb)

8.32

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

72.73

S905-1047 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

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

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with S905-1047 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S905-1047?
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What is the minimum amount of S905-1047 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S905-1047
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S905-1047
  • 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 S905-1047 available by request