SB18-0104 Screening compound: 3-methyl-N-[(3S,5S)-1-[(5-methyl-2-pyrazinyl)carbonyl]-5-(3-methyl-1H-1,2,4-triazol-5-yl)tetrahydro-1H-pyrrol-3-yl]butanamide

SB18-0104 Screening compound: 3-methyl-N-[(3S,5S)-1-[(5-methyl-2-pyrazinyl)carbonyl]-5-(3-methyl-1H-1,2,4-triazol-5-yl)tetrahydro-1H-pyrrol-3-yl]butanamide
SB18-0104 Screening compound: 3-methyl-N-[(3S,5S)-1-[(5-methyl-2-pyrazinyl)carbonyl]-5-(3-methyl-1H-1,2,4-triazol-5-yl)tetrahydro-1H-pyrrol-3-yl]butanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound SB18-0104
3-methyl-N-[(3S,5S)-1-[(5-methyl-2-pyrazinyl)carbonyl]-5-(3-methyl-1H-1,2,4-triazol-5-yl)tetrahydro-1H-pyrrol-3-yl]butanamide

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

SB18-0104

Molecular Formula

C18H25N7O2 (C18 H25 N7 O2)

Compound Name

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

IUPAC name

3-methyl-N-[(3S5S)-5-(3-methyl-1H-124-triazol-5-yl)-1-(5-methylpyrazine-2-carbonyl)pyrrolidin-3-yl]butanamide

SMILES

CC(C)CC(N[C@@H](C[C@H]1c2nc(C)n[nH]2)CN1C(c1ncc(C)nc1)=O)=O

InChI

InChI=1S/C18H25N7O2/c1-10(2)5-16(26)22-13-6-15(17-21-12(4)23-24-17)25(9-13)18(27)14-8-19-11(3)7-20-14/h7-8,10,13,15H,5-6,9H2,1-4H3,(H,22,26)(H,21,23,24)/t13-,15+/m1/s1

InChI Key

PDXUVZCFMXBPAV-HIFRSBDPSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

371.44

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

0.785

Distribution Coefficient, logD

0.784

Water Solubility, LogSw

-1.73

Polar Surface Area

92.364

Acid Dissociation Constant (pKa)

10.21

Base Dissociation Constant (pKb)

2.62

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

55.56

SB18-0104 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)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with SB18-0104 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SB18-0104?
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What is the minimum amount of SB18-0104 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SB18-0104
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SB18-0104
  • 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 SB18-0104 available by request