SA12-0896 Screening compound: [1-(3-METHOXYPROPYL)-2,5-DIMETHYL-1H-PYRROL-3-YL](4-PHENYL-3,5,6,12-TETRAAZATRICYCLO[7.2.1.0~3,7~]DODECA-4,6-DIEN-12-YL)METHANONE

SA12-0896 Screening compound: [1-(3-METHOXYPROPYL)-2,5-DIMETHYL-1H-PYRROL-3-YL](4-PHENYL-3,5,6,12-TETRAAZATRICYCLO[7.2.1.0~3,7~]DODECA-4,6-DIEN-12-YL)METHANONE
SA12-0896 Screening compound: [1-(3-METHOXYPROPYL)-2,5-DIMETHYL-1H-PYRROL-3-YL](4-PHENYL-3,5,6,12-TETRAAZATRICYCLO[7.2.1.0~3,7~]DODECA-4,6-DIEN-12-YL)METHANONE alternative view

Chemical Structure Depiction of ChemDiv screening compound SA12-0896
[1-(3-METHOXYPROPYL)-2,5-DIMETHYL-1H-PYRROL-3-YL](4-PHENYL-3,5,6,12-TETRAAZATRICYCLO[7.2.1.0~3,7~]DODECA-4,6-DIEN-12-YL)METHANONE

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

SA12-0896

Molecular Formula

C25H31N5O2 (C25 H31 N5 O2)

Compound Name

[1-(3-METHOXYPROPYL)-2,5-DIMETHYL-1H-PYRROL-3-YL](4-PHENYL-3,5,6,12-TETRAAZATRICYCLO[7.2.1.0~3,7~]DODECA-4,6-DIEN-12-YL)METHANONE

IUPAC name

12-[1-(3-methoxypropyl)-25-dimethyl-1H-pyrrole-3-carbonyl]-4-phenyl-35612-tetraazatricyclo[7.2.1.0^{37}]dodeca-46-diene

SMILES

c1(C(N2[C@@H]3Cc4n(c(nn4)c4ccccc4)C[C@H]2CC3)=O)c(n(c(c1)C)CCCOC)C

InChI

InChI=1S/C25H31N5O2/c1-17-14-22(18(2)28(17)12-7-13-32-3)25(31)30-20-10-11-21(30)16-29-23(15-20)26-27-24(29)19-8-5-4-6-9-19/h4-6,8-9,14,20-21H,7,10-13,15-16H2,1-3H3

InChI Key

DOVGYAIXZJGPGX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD32011052

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

433.55

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.952

Distribution Coefficient, logD

1.952

Water Solubility, LogSw

-2.73

Polar Surface Area

51.038

Acid Dissociation Constant (pKa)

18.82

Base Dissociation Constant (pKb)

4.28

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

48.00

SA12-0896 in Drug Discovery

Included in Screening Libraries

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

PPI Helix Turn 3D-Mimetics Library (71298 compounds)

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with SA12-0896 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SA12-0896?
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What is the minimum amount of SA12-0896 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SA12-0896
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SA12-0896
  • 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 SA12-0896 available by request