S904-0018 Screening compound: [3-[(2S,4S)-4-hydroxy-1-isopropyltetrahydro-1H-pyrrol-2-yl]-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl](1-methylcyclopropyl)methanone

S904-0018 Screening compound: [3-[(2S,4S)-4-hydroxy-1-isopropyltetrahydro-1H-pyrrol-2-yl]-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl](1-methylcyclopropyl)methanone
S904-0018 Screening compound: [3-[(2S,4S)-4-hydroxy-1-isopropyltetrahydro-1H-pyrrol-2-yl]-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl](1-methylcyclopropyl)methanone alternative view

Chemical Structure Depiction of ChemDiv screening compound S904-0018
[3-[(2S,4S)-4-hydroxy-1-isopropyltetrahydro-1H-pyrrol-2-yl]-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl](1-methylcyclopropyl)methanone

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

S904-0018

Molecular Formula

C17H27N5O2 (C17 H27 N5 O2)

Compound Name

[3-[(2S,4S)-4-hydroxy-1-isopropyltetrahydro-1H-pyrrol-2-yl]-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl](1-methylcyclopropyl)methanone

IUPAC name

(3S5S)-5-[7-(1-methylcyclopropanecarbonyl)-5H6H7H8H-[124]triazolo[43-a]pyrazin-3-yl]-1-(propan-2-yl)pyrrolidin-3-ol

SMILES

CC(C)N(C[C@H](C1)O)[C@@H]1c1nnc(C2)n1CCN2C(C1(C)CC1)=O

InChI

InChI=1S/C17H27N5O2/c1-11(2)22-9-12(23)8-13(22)15-19-18-14-10-20(6-7-21(14)15)16(24)17(3)4-5-17/h11-13,23H,4-10H2,1-3H3/t12-,13+/m1/s1

InChI Key

VAZKWPRCJCAGGV-OLZOCXBDSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

333.43

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

-0.102

Distribution Coefficient, logD

-0.239

Water Solubility, LogSw

-0.18

Polar Surface Area

61.616

Acid Dissociation Constant (pKa)

17.02

Base Dissociation Constant (pKb)

6.97

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

82.35

S904-0018 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 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 S904-0018 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S904-0018?
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What is the minimum amount of S904-0018 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S904-0018
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S904-0018
  • 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 S904-0018 available by request