S904-0976 Screening compound: (3S,5S)-1-(cyclohexylmethyl)-5-(7-methyl-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazin-3-yl)tetrahydro-1H-pyrrol-3-ol

S904-0976 Screening compound: (3S,5S)-1-(cyclohexylmethyl)-5-(7-methyl-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazin-3-yl)tetrahydro-1H-pyrrol-3-ol
S904-0976 Screening compound: (3S,5S)-1-(cyclohexylmethyl)-5-(7-methyl-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazin-3-yl)tetrahydro-1H-pyrrol-3-ol alternative view

Chemical Structure Depiction of ChemDiv screening compound S904-0976
(3S,5S)-1-(cyclohexylmethyl)-5-(7-methyl-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazin-3-yl)tetrahydro-1H-pyrrol-3-ol

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

S904-0976

Molecular Formula

C17H29N5O (C17 H29 N5 O)

Compound Name

(3S,5S)-1-(cyclohexylmethyl)-5-(7-methyl-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazin-3-yl)tetrahydro-1H-pyrrol-3-ol

IUPAC name

(3S5S)-1-(cyclohexylmethyl)-5-{7-methyl-5H6H7H8H-[124]triazolo[43-a]pyrazin-3-yl}pyrrolidin-3-ol

SMILES

CN1Cc2nnc([C@H](C3)N(CC4CCCCC4)C[C@H]3O)n2CC1

InChI

InChI=1S/C17H29N5O/c1-20-7-8-22-16(12-20)18-19-17(22)15-9-14(23)11-21(15)10-13-5-3-2-4-6-13/h13-15,23H,2-12H2,1H3/t14-,15+/m0/s1

InChI Key

PJDDCDIAXZAKKE-LSDHHAIUSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

319.45

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.008

Distribution Coefficient, logD

0.984

Water Solubility, LogSw

-0.57

Polar Surface Area

48.148

Acid Dissociation Constant (pKa)

17.02

Base Dissociation Constant (pKb)

6.16

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

88.24

S904-0976 in Drug Discovery

Included in Screening Libraries

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 S904-0976 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S904-0976?
Check Price and Availability of S904-0976, 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 S904-0976 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S904-0976
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S904-0976
  • 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 S904-0976 available by request