SC09-0495 Screening compound: [(3S)-3-methyl-7-(3-pyridyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl](1H-1,2,4-triazol-3-yl)methanone

SC09-0495 Screening compound: [(3S)-3-methyl-7-(3-pyridyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl](1H-1,2,4-triazol-3-yl)methanone
SC09-0495 Screening compound: [(3S)-3-methyl-7-(3-pyridyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl](1H-1,2,4-triazol-3-yl)methanone alternative view

Chemical Structure Depiction of ChemDiv screening compound SC09-0495
[(3S)-3-methyl-7-(3-pyridyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl](1H-1,2,4-triazol-3-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

SC09-0495

Molecular Formula

C18H17N5O2 (C18 H17 N5 O2)

Compound Name

[(3S)-3-methyl-7-(3-pyridyl)-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl](1H-1,2,4-triazol-3-yl)methanone

IUPAC name

(3S)-3-methyl-7-(pyridin-3-yl)-4-(1H-124-triazole-3-carbonyl)-2345-tetrahydro-14-benzoxazepine

SMILES

C[C@@H](COc(cc1)c(C2)cc1-c1cnccc1)N2C(c1n[nH]cn1)=O

InChI

InChI=1S/C18H17N5O2/c1-12-10-25-16-5-4-13(14-3-2-6-19-8-14)7-15(16)9-23(12)18(24)17-20-11-21-22-17/h2-8,11-12H,9-10H2,1H3,(H,20,21,22)/t12-/m0/s1

InChI Key

RGQWBNHEGKIHCU-LBPRGKRZSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

335.37

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.697

Distribution Coefficient, logD

1.586

Water Solubility, LogSw

-1.74

Polar Surface Area

69.563

Acid Dissociation Constant (pKa)

7.97

Base Dissociation Constant (pKb)

5.60

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

22.22

SC09-0495 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

Ion Channels Focused Library (26372 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with SC09-0495 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SC09-0495?
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What is the minimum amount of SC09-0495 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SC09-0495
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SC09-0495
  • 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 SC09-0495 available by request