4896-4502 Screening compound: 4-[3-(methylsulfanyl)-7-propionyl-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoic acid

4896-4502 Screening compound: 4-[3-(methylsulfanyl)-7-propionyl-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoic acid
4896-4502 Screening compound: 4-[3-(methylsulfanyl)-7-propionyl-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 4896-4502
4-[3-(methylsulfanyl)-7-propionyl-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoic acid

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

4896-4502

Molecular Formula

C21H18N4O4S (C21 H18 N4 O4 S)

Compound Name

4-[3-(methylsulfanyl)-7-propionyl-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoic acid

IUPAC name

4-[5-(methylsulfanyl)-10-propanoyl-8-oxa-34610-tetraazatricyclo[9.4.0.0^{27}]pentadeca-1(11)2(7)351214-hexaen-9-yl]benzoic acid

SMILES

CCC(N(C(c(cc1)ccc1C(O)=O)Oc1n2)c(cccc3)c3-c1nnc2SC)=O

InChI

InChI=1S/C21H18N4O4S/c1-3-16(26)25-15-7-5-4-6-14(15)17-18(22-21(30-2)24-23-17)29-19(25)12-8-10-13(11-9-12)20(27)28/h4-11,19H,3H2,1-2H3,(H,27,28)/t19-/m0/s1

InChI Key

BYAODLCHIRSVLB-IBGZPJMESA-N

MDL Number (MFCD)

MFCD02376858

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

422.46

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.592

Distribution Coefficient, logD

0.620

Water Solubility, LogSw

-3.67

Polar Surface Area

82.052

Acid Dissociation Constant (pKa)

4.43

Base Dissociation Constant (pKb)

-0.97

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

19.00

4896-4502 in Drug Discovery

Included in Screening Libraries

Antifungal Library (16415 compounds)

Protein-Protein Interaction Library (218420 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
Agro:
  • Agro
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with 4896-4502 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4896-4502?
Check Price and Availability of 4896-4502, 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 4896-4502 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4896-4502
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4896-4502
  • 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 4896-4502 available by request