SB18-1040 Screening compound: N-[(3S,5S)-1-[3-(3,5-dimethyl-4-isoxazolyl)propanoyl]-5-(3-methyl-1H-1,2,4-triazol-5-yl)tetrahydro-1H-pyrrol-3-yl]benzamide

SB18-1040 Screening compound: N-[(3S,5S)-1-[3-(3,5-dimethyl-4-isoxazolyl)propanoyl]-5-(3-methyl-1H-1,2,4-triazol-5-yl)tetrahydro-1H-pyrrol-3-yl]benzamide
SB18-1040 Screening compound: N-[(3S,5S)-1-[3-(3,5-dimethyl-4-isoxazolyl)propanoyl]-5-(3-methyl-1H-1,2,4-triazol-5-yl)tetrahydro-1H-pyrrol-3-yl]benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound SB18-1040
N-[(3S,5S)-1-[3-(3,5-dimethyl-4-isoxazolyl)propanoyl]-5-(3-methyl-1H-1,2,4-triazol-5-yl)tetrahydro-1H-pyrrol-3-yl]benzamide

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

SB18-1040

Molecular Formula

C22H26N6O3 (C22 H26 N6 O3)

Compound Name

N-[(3S,5S)-1-[3-(3,5-dimethyl-4-isoxazolyl)propanoyl]-5-(3-methyl-1H-1,2,4-triazol-5-yl)tetrahydro-1H-pyrrol-3-yl]benzamide

IUPAC name

N-[(3S5S)-1-[3-(35-dimethyl-12-oxazol-4-yl)propanoyl]-5-(3-methyl-1H-124-triazol-5-yl)pyrrolidin-3-yl]benzamide

SMILES

Cc1noc(C)c1CCC(N(C[C@H](C1)NC(c2ccccc2)=O)[C@@H]1c1nc(C)n[nH]1)=O

InChI

InChI=1S/C22H26N6O3/c1-13-18(14(2)31-27-13)9-10-20(29)28-12-17(11-19(28)21-23-15(3)25-26-21)24-22(30)16-7-5-4-6-8-16/h4-8,17,19H,9-12H2,1-3H3,(H,24,30)(H,23,25,26)/t17-,19+/m0/s1

InChI Key

XEXPWMSMOGFWFI-PKOBYXMFSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

422.49

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

1.588

Distribution Coefficient, logD

1.587

Water Solubility, LogSw

-2.03

Polar Surface Area

95.735

Acid Dissociation Constant (pKa)

10.21

Base Dissociation Constant (pKb)

2.39

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

40.91

SB18-1040 in Drug Discovery

Included in Screening Libraries

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

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with SB18-1040 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SB18-1040?
Check Price and Availability of SB18-1040, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of SB18-1040 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SB18-1040
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SB18-1040
  • 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 SB18-1040 available by request