SB18-0222 Screening compound: N-[(3S,5S)-1-[(1-methylcyclohexyl)carbonyl]-5-(3-methyl-1H-1,2,4-triazol-5-yl)tetrahydro-1H-pyrrol-3-yl]tetrahydro-2H-pyran-4-carboxamide

SB18-0222 Screening compound: N-[(3S,5S)-1-[(1-methylcyclohexyl)carbonyl]-5-(3-methyl-1H-1,2,4-triazol-5-yl)tetrahydro-1H-pyrrol-3-yl]tetrahydro-2H-pyran-4-carboxamide
SB18-0222 Screening compound: N-[(3S,5S)-1-[(1-methylcyclohexyl)carbonyl]-5-(3-methyl-1H-1,2,4-triazol-5-yl)tetrahydro-1H-pyrrol-3-yl]tetrahydro-2H-pyran-4-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound SB18-0222
N-[(3S,5S)-1-[(1-methylcyclohexyl)carbonyl]-5-(3-methyl-1H-1,2,4-triazol-5-yl)tetrahydro-1H-pyrrol-3-yl]tetrahydro-2H-pyran-4-carboxamide

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

SB18-0222

Molecular Formula

C21H33N5O3 (C21 H33 N5 O3)

Compound Name

N-[(3S,5S)-1-[(1-methylcyclohexyl)carbonyl]-5-(3-methyl-1H-1,2,4-triazol-5-yl)tetrahydro-1H-pyrrol-3-yl]tetrahydro-2H-pyran-4-carboxamide

IUPAC name

N-[(3S5S)-5-(3-methyl-1H-124-triazol-5-yl)-1-(1-methylcyclohexanecarbonyl)pyrrolidin-3-yl]oxane-4-carboxamide

SMILES

CC1(CCCCC1)C(N(C[C@H](C1)NC(C2CCOCC2)=O)[C@@H]1c1nc(C)n[nH]1)=O

InChI

InChI=1S/C21H33N5O3/c1-14-22-18(25-24-14)17-12-16(23-19(27)15-6-10-29-11-7-15)13-26(17)20(28)21(2)8-4-3-5-9-21/h15-17H,3-13H2,1-2H3,(H,23,27)(H,22,24,25)/t16-,17+/m1/s1

InChI Key

QJASBMWLSYWACC-SJORKVTESA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

403.52

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.659

Distribution Coefficient, logD

1.659

Water Solubility, LogSw

-2.00

Polar Surface Area

82.517

Acid Dissociation Constant (pKa)

10.21

Base Dissociation Constant (pKb)

1.75

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

80.95

SB18-0222 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

Natural-Product-Based Library (3730 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with SB18-0222 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SB18-0222?
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What is the minimum amount of SB18-0222 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SB18-0222
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SB18-0222
  • 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 SB18-0222 available by request