D472-1110 Screening compound: 1,3-benzoxazol-2-yl [(7-cycloheptyl-8,9-dimethyl-7H-pyrrolo[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-2-yl)methyl] sulfide

D472-1110 Screening compound: 1,3-benzoxazol-2-yl [(7-cycloheptyl-8,9-dimethyl-7H-pyrrolo[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-2-yl)methyl] sulfide
D472-1110 Screening compound: 1,3-benzoxazol-2-yl [(7-cycloheptyl-8,9-dimethyl-7H-pyrrolo[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-2-yl)methyl] sulfide alternative view

Chemical Structure Depiction of ChemDiv screening compound D472-1110
1,3-benzoxazol-2-yl [(7-cycloheptyl-8,9-dimethyl-7H-pyrrolo[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-2-yl)methyl] sulfide

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

D472-1110

Molecular Formula

C24H26N6OS (C24 H26 N6 OS)

Compound Name

1,3-benzoxazol-2-yl [(7-cycloheptyl-8,9-dimethyl-7H-pyrrolo[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-2-yl)methyl] sulfide

IUPAC name

4-[(13-benzoxazol-2-ylsulfanyl)methyl]-10-cycloheptyl-1112-dimethyl-356810-pentaazatricyclo[7.3.0.0^{26}]dodeca-1(9)24711-pentaene

SMILES

Cc1c(C)n(C2CCCCCC2)c2c1c1nc(CSc3nc(cccc4)c4o3)nn1cn2

InChI

InChI=1S/C24H26N6OS/c1-15-16(2)30(17-9-5-3-4-6-10-17)22-21(15)23-27-20(28-29(23)14-25-22)13-32-24-26-18-11-7-8-12-19(18)31-24/h7-8,11-12,14,17H,3-6,9-10,13H2,1-2H3

InChI Key

BTLMRNLUHZGMOP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14830831

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

446.58

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.599

Distribution Coefficient, logD

5.585

Water Solubility, LogSw

-5.71

Polar Surface Area

50.635

Acid Dissociation Constant (pKa)

21.53

Base Dissociation Constant (pKb)

5.90

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

41.70

D472-1110 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with D472-1110 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D472-1110?
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What is the minimum amount of D472-1110 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D472-1110
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D472-1110
  • 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 D472-1110 available by request