S039-4106 Screening compound: 7-[(3,4-dimethylphenyl)methyl]-2-{methyl[(pyridin-3-yl)methyl]amino}-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

S039-4106 Screening compound: 7-[(3,4-dimethylphenyl)methyl]-2-{methyl[(pyridin-3-yl)methyl]amino}-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
S039-4106 Screening compound: 7-[(3,4-dimethylphenyl)methyl]-2-{methyl[(pyridin-3-yl)methyl]amino}-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S039-4106
7-[(3,4-dimethylphenyl)methyl]-2-{methyl[(pyridin-3-yl)methyl]amino}-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

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

S039-4106

Molecular Formula

C24H29N5O (C24 H29 N5 O)

Compound Name

7-[(3,4-dimethylphenyl)methyl]-2-{methyl[(pyridin-3-yl)methyl]amino}-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

IUPAC name

7-[(34-dimethylphenyl)methyl]-2-{methyl[(pyridin-3-yl)methyl]amino}-3H4H5H6H7H8H9H-pyrimido[45-d]azepin-4-one

SMILES

Cc1c(C)cc(CN(CC2)CCC(N=C(N3)N(C)Cc4cnccc4)=C2C3=O)cc1

InChI

InChI=1S/C24H29N5O/c1-17-6-7-19(13-18(17)2)16-29-11-8-21-22(9-12-29)26-24(27-23(21)30)28(3)15-20-5-4-10-25-14-20/h4-7,10,13-14H,8-9,11-12,15-16H2,1-3H3,(H,26,27,30)

InChI Key

NYSOBPRKFCNMJX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD30468654

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

403.53

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.856

Distribution Coefficient, logD

1.639

Water Solubility, LogSw

-2.87

Polar Surface Area

50.819

Acid Dissociation Constant (pKa)

9.60

Base Dissociation Constant (pKb)

8.59

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

37.50

S039-4106 in Drug Discovery

Included in Screening Libraries

Inhibitors of beta-Catenin Signaling (7445 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with S039-4106 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S039-4106?
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What is the minimum amount of S039-4106 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S039-4106
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S039-4106
  • 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 S039-4106 available by request