S635-5818 Screening compound: 1-[2-acetyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-(1,3-benzothiazol-2-yl)propan-1-one

S635-5818 Screening compound: 1-[2-acetyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-(1,3-benzothiazol-2-yl)propan-1-one
S635-5818 Screening compound: 1-[2-acetyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-(1,3-benzothiazol-2-yl)propan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S635-5818
1-[2-acetyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-(1,3-benzothiazol-2-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

S635-5818

Molecular Formula

C21H27N3O3S (C21 H27 N3 O3 S)

Compound Name

1-[2-acetyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-3-(1,3-benzothiazol-2-yl)propan-1-one

IUPAC name

1-[2-acetyl-4-(hydroxymethyl)-28-diazaspiro[4.5]decan-8-yl]-3-(13-benzothiazol-2-yl)propan-1-one

SMILES

CC(N1CC(CC2)(CCN2C(CCc2nc(cccc3)c3s2)=O)C(CO)C1)=O

InChI

InChI=1S/C21H27N3O3S/c1-15(26)24-12-16(13-25)21(14-24)8-10-23(11-9-21)20(27)7-6-19-22-17-4-2-3-5-18(17)28-19/h2-5,16,25H,6-14H2,1H3/t16-/m1/s1

InChI Key

WFHRXJMODQCUDA-MRXNPFEDSA-N

MDL Number (MFCD)

MFCD32225296

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

401.53

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.463

Distribution Coefficient, logD

1.463

Water Solubility, LogSw

-1.93

Polar Surface Area

61.039

Acid Dissociation Constant (pKa)

15.87

Base Dissociation Constant (pKb)

1.35

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

57.14

S635-5818 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

Protein-Protein Interaction Library (218420 compounds)

Spiro Library (21655 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Cyclic compounds
  • Cyclic compounds
Mechanism of action:
  • PPI modulators
  • PPI modulators

References: we are preparing a list of scientific research reports with S635-5818 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S635-5818?
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What is the minimum amount of S635-5818 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S635-5818
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S635-5818
  • 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 S635-5818 available by request