S029-2157 Screening compound: 1-[2-(tert-butylamino)-4,5-dihydrospiro[1,4-benzodiazepine-3,3'-pyrrolidin]-1'-yl]-3-(3,5-dimethyl-1H-pyrazol-1-yl)propan-1-one

S029-2157 Screening compound: 1-[2-(tert-butylamino)-4,5-dihydrospiro[1,4-benzodiazepine-3,3'-pyrrolidin]-1'-yl]-3-(3,5-dimethyl-1H-pyrazol-1-yl)propan-1-one
S029-2157 Screening compound: 1-[2-(tert-butylamino)-4,5-dihydrospiro[1,4-benzodiazepine-3,3'-pyrrolidin]-1'-yl]-3-(3,5-dimethyl-1H-pyrazol-1-yl)propan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S029-2157
1-[2-(tert-butylamino)-4,5-dihydrospiro[1,4-benzodiazepine-3,3'-pyrrolidin]-1'-yl]-3-(3,5-dimethyl-1H-pyrazol-1-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

S029-2157

Molecular Formula

C24H34N6O (C24 H34 N6 O)

Compound Name

1-[2-(tert-butylamino)-4,5-dihydrospiro[1,4-benzodiazepine-3,3'-pyrrolidin]-1'-yl]-3-(3,5-dimethyl-1H-pyrazol-1-yl)propan-1-one

IUPAC name

1-[2-(tert-butylamino)-45-dihydrospiro[14-benzodiazepine-33'-pyrrolidin]-1'-yl]-3-(35-dimethyl-1H-pyrazol-1-yl)propan-1-one

SMILES

CC(C)(C)NC(C(CC1)(CN1C(CCn1nc(C)cc1C)=O)NC1)=Nc2c1cccc2

InChI

InChI=1S/C24H34N6O/c1-17-14-18(2)30(28-17)12-10-21(31)29-13-11-24(16-29)22(27-23(3,4)5)26-20-9-7-6-8-19(20)15-25-24/h6-9,14,25H,10-13,15-16H2,1-5H3,(H,26,27)/t24-/m0/s1

InChI Key

SDTUKOFHQJLKKI-DEOSSOPVSA-N

MDL Number (MFCD)

MFCD29028539

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

422.57

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.770

Distribution Coefficient, logD

1.758

Water Solubility, LogSw

-2.45

Polar Surface Area

61.923

Acid Dissociation Constant (pKa)

15.49

Base Dissociation Constant (pKb)

5.84

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

54.20

S029-2157 in Drug Discovery

Included in Screening Libraries

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

Bromodomain Modulators Library (5801 compounds)

Protein-Protein Interaction Library (218420 compounds)

SmartTM Library (51161 compounds)

Spiro Library (21655 compounds)

TLR-8 ligands Library (674 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
  • Receptor's ligands
Structure:
  • Cyclic compounds
  • Cyclic compounds
Therapeutical areas:
  • Female
  • Skin
  • Immune system
Targets:
  • Others

References: we are preparing a list of scientific research reports with S029-2157 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S029-2157?
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What is the minimum amount of S029-2157 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S029-2157
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S029-2157
  • 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 S029-2157 available by request