C684-0090 Screening compound: N~1~-allyl-4-(10-phenyldi[1,2,4]triazolo[4,3-a:1,5-c]quinazolin-3-yl)butanamide

C684-0090 Screening compound: N~1~-allyl-4-(10-phenyldi[1,2,4]triazolo[4,3-a:1,5-c]quinazolin-3-yl)butanamide
C684-0090 Screening compound: N~1~-allyl-4-(10-phenyldi[1,2,4]triazolo[4,3-a:1,5-c]quinazolin-3-yl)butanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C684-0090
N~1~-allyl-4-(10-phenyldi[1,2,4]triazolo[4,3-a:1,5-c]quinazolin-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

C684-0090

Molecular Formula

C23H21N7O (C23 H21 N7 O)

Compound Name

N~1~-allyl-4-(10-phenyldi[1,2,4]triazolo[4,3-a:1,5-c]quinazolin-3-yl)butanamide

IUPAC name

4-{9-phenyl-2457810-hexaazatetracyclo[10.4.0.0^{26}.0^{711}]hexadeca-1(16)358101214-heptaen-3-yl}-N-(prop-2-en-1-yl)butanamide

SMILES

C=CCNC(CCCc1nnc2n3nc(-c4ccccc4)nc3c(cccc3)c3n12)=O

InChI

InChI=1S/C23H21N7O/c1-2-15-24-20(31)14-8-13-19-26-27-23-29(19)18-12-7-6-11-17(18)22-25-21(28-30(22)23)16-9-4-3-5-10-16/h2-7,9-12H,1,8,13-15H2,(H,24,31)

InChI Key

DJKODLVZYCQWRX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14782723

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

411.47

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.237

Distribution Coefficient, logD

1.824

Water Solubility, LogSw

-2.65

Polar Surface Area

68.954

Acid Dissociation Constant (pKa)

13.69

Base Dissociation Constant (pKb)

7.60

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

17.40

C684-0090 in Drug Discovery

Included in Screening Libraries

Antifungal Library (16415 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
Agro:
  • Agro

References: we are preparing a list of scientific research reports with C684-0090 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C684-0090?
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What is the minimum amount of C684-0090 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C684-0090
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C684-0090
  • 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 C684-0090 available by request