S629-1085 Screening compound: N,N-dimethyl-3-[4-(4-methylpyridine-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]propanamide

S629-1085 Screening compound: N,N-dimethyl-3-[4-(4-methylpyridine-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]propanamide
S629-1085 Screening compound: N,N-dimethyl-3-[4-(4-methylpyridine-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]propanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S629-1085
N,N-dimethyl-3-[4-(4-methylpyridine-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]propanamide

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

S629-1085

Molecular Formula

C21H25N3O3 (C21 H25 N3 O3)

Compound Name

N,N-dimethyl-3-[4-(4-methylpyridine-3-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl]propanamide

IUPAC name

NN-dimethyl-3-[4-(4-methylpyridine-3-carbonyl)-2345-tetrahydro-14-benzoxazepin-7-yl]propanamide

SMILES

Cc(ccnc1)c1C(N1Cc(cc(CCC(N(C)C)=O)cc2)c2OCC1)=O

InChI

InChI=1S/C21H25N3O3/c1-15-8-9-22-13-18(15)21(26)24-10-11-27-19-6-4-16(12-17(19)14-24)5-7-20(25)23(2)3/h4,6,8-9,12-13H,5,7,10-11,14H2,1-3H3

InChI Key

SGLJEWGZGPEHRU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD32225010

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

367.45

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.698

Distribution Coefficient, logD

1.697

Water Solubility, LogSw

-2.06

Polar Surface Area

49.822

Acid Dissociation Constant (pKa)

22.08

Base Dissociation Constant (pKb)

4.80

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

38.10

S629-1085 in Drug Discovery

Included in Screening Libraries

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

CNS BBB Library (22607 compounds)

Ion Channels Focused Library (26372 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
  • Nervous system
  • Cardiovascular
Targets:
  • Ion Channels

References: we are preparing a list of scientific research reports with S629-1085 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S629-1085?
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What is the minimum amount of S629-1085 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S629-1085
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S629-1085
  • 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 S629-1085 available by request