C614-0987 Screening compound: N-[4-(CYANOMETHYL)PHENYL]-3-{461113-TETRAMETHYL-37810-TETRAAZATRICYCLO[7.4.0.0{27}]TRIDECA-13581012-HEXAEN-5-YL}PROPANAMIDE

C614-0987 Screening compound: N-[4-(CYANOMETHYL)PHENYL]-3-{461113-TETRAMETHYL-37810-TETRAAZATRICYCLO[7.4.0.0{27}]TRIDECA-13581012-HEXAEN-5-YL}PROPANAMIDE
C614-0987 Screening compound: N-[4-(CYANOMETHYL)PHENYL]-3-{461113-TETRAMETHYL-37810-TETRAAZATRICYCLO[7.4.0.0{27}]TRIDECA-13581012-HEXAEN-5-YL}PROPANAMIDE alternative view

Chemical Structure Depiction of ChemDiv screening compound C614-0987
N-[4-(CYANOMETHYL)PHENYL]-3-{461113-TETRAMETHYL-37810-TETRAAZATRICYCLO[7.4.0.0{27}]TRIDECA-13581012-HEXAEN-5-YL}PROPANAMIDE

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

C614-0987

Molecular Formula

C24H24N6O (C24 H24 N6 O)

Compound Name

N-[4-(CYANOMETHYL)PHENYL]-3-{461113-TETRAMETHYL-37810-TETRAAZATRICYCLO[7.4.0.0{27}]TRIDECA-13581012-HEXAEN-5-YL}PROPANAMIDE

IUPAC name

N-[4-(cyanomethyl)phenyl]-3-{461113-tetramethyl-37810-tetraazatricyclo[7.4.0.0^{27}]trideca-13581012-hexaen-5-yl}propanamide

SMILES

Cc1cc(C)nc2nn3c(C)c(CCC(Nc4ccc(CC#N)cc4)=O)c(C)nc3c12

InChI

InChI=1S/C24H24N6O/c1-14-13-15(2)26-23-22(14)24-27-16(3)20(17(4)30(24)29-23)9-10-21(31)28-19-7-5-18(6-8-19)11-12-25/h5-8,13H,9-11H2,1-4H3,(H,28,31)

InChI Key

CRAGQXYVVQETSA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14776398

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

412.49

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.902

Distribution Coefficient, logD

2.902

Water Solubility, LogSw

-3.47

Polar Surface Area

70.372

Acid Dissociation Constant (pKa)

12.26

Base Dissociation Constant (pKb)

4.08

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

29.20

C614-0987 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 C614-0987 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C614-0987?
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What is the minimum amount of C614-0987 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C614-0987
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C614-0987
  • 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 C614-0987 available by request