D652-0125 Screening compound: 3-(3-{[4-(1,3-benzothiazol-2-yl)piperidino]carbonyl}-4,5,6,7-tetrahydro-1H-indazol-1-yl)tetrahydro-1H-1lambda~6~-thiophene-1,1-dione
Chemical Structure Depiction of ChemDiv screening compound D652-0125
3-(3-{[4-(1,3-benzothiazol-2-yl)piperidino]carbonyl}-4,5,6,7-tetrahydro-1H-indazol-1-yl)tetrahydro-1H-1lambda~6~-thiophene-1,1-dione
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
D652-0125
Molecular Formula
C24H28N4O3S2 (C24 H28 N4 O3 S2)
Compound Name
3-(3-{[4-(1,3-benzothiazol-2-yl)piperidino]carbonyl}-4,5,6,7-tetrahydro-1H-indazol-1-yl)tetrahydro-1H-1lambda~6~-thiophene-1,1-dione
IUPAC name
3-{3-[4-(13-benzothiazol-2-yl)piperidine-1-carbonyl]-4567-tetrahydro-1H-indazol-1-yl}-1lambda6-thiolane-11-dione
SMILES
O=C(c1nn(C(CC2)CS2(=O)=O)c2c1CCCC2)N(CC1)CCC1c1nc(cccc2)c2s1
InChI Key
MDL Number (MFCD)
Chemical and Physical Properties
Saltdata
n/a
Molecular Weight
484.64
Hydrogen Bond Acceptors Count
8.00
Hydrogen Bond Donors Count
0.00
Rotatable Bond Count
4.00
Number of Nitrogen and Oxygen Atoms
7
Partition Coefficient, logP
2.895
Distribution Coefficient, logD
2.895
Water Solubility, LogSw
-3.23
Polar Surface Area
69.123
Acid Dissociation Constant (pKa)
19.22
Base Dissociation Constant (pKb)
0.34
Number of Chiral Centers
1.00
Percent sp3 carbon bonding
54.20
D652-0125 in Drug Discovery
Included in Screening Libraries
300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)
PPI Inhibitors Tripeptide Mimetics (23972 compounds)
New Agro Library (44492 compounds)
Included in 1.7M Stock Database
- PPI modulators
- Mimetics
- Agro
References: we are preparing a list of scientific research reports with D652-0125 chemical compound. It will be published here after verification.
Frequently Asked Questions
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Available from 1 mg in Glass Vials or 96-tube racks.
ChemDiv sends parcels with Express services (UPS, WC).
- 1–2 days for small orders
- 2–4 weeks for large selections
- 0.5–50 mg of dry powder sample in single glass vials, custom vials
- DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)