SB46-0201 Screening compound: (5aR,7S,8aR)-7-{[4-(2-pyrimidinyl)-1,4-diazepan-1-yl]carbonyl}-4-(tetrahydro-2H-pyran-4-ylcarbonyl)octahydrocyclopenta[e][1,4]diazepin-2(1H)-one

SB46-0201 Screening compound: (5aR,7S,8aR)-7-{[4-(2-pyrimidinyl)-1,4-diazepan-1-yl]carbonyl}-4-(tetrahydro-2H-pyran-4-ylcarbonyl)octahydrocyclopenta[e][1,4]diazepin-2(1H)-one
SB46-0201 Screening compound: (5aR,7S,8aR)-7-{[4-(2-pyrimidinyl)-1,4-diazepan-1-yl]carbonyl}-4-(tetrahydro-2H-pyran-4-ylcarbonyl)octahydrocyclopenta[e][1,4]diazepin-2(1H)-one alternative view

Chemical Structure Depiction of ChemDiv screening compound SB46-0201
(5aR,7S,8aR)-7-{[4-(2-pyrimidinyl)-1,4-diazepan-1-yl]carbonyl}-4-(tetrahydro-2H-pyran-4-ylcarbonyl)octahydrocyclopenta[e][1,4]diazepin-2(1H)-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

SB46-0201

Molecular Formula

C24H34N6O4 (C24 H34 N6 O4)

Compound Name

(5aR,7S,8aR)-7-{[4-(2-pyrimidinyl)-1,4-diazepan-1-yl]carbonyl}-4-(tetrahydro-2H-pyran-4-ylcarbonyl)octahydrocyclopenta[e][1,4]diazepin-2(1H)-one

IUPAC name

(5aR7S8aR)-4-(oxane-4-carbonyl)-7-[4-(pyrimidin-2-yl)-14-diazepane-1-carbonyl]-decahydrocyclopenta[e][14]diazepin-2-one

SMILES

O=C([C@H](C[C@H]1CN(C2)C(C3CCOCC3)=O)C[C@@H]1NC2=O)N(CCC1)CCN1c1ncccn1

InChI

InChI=1S/C24H34N6O4/c31-21-16-30(22(32)17-3-11-34-12-4-17)15-19-13-18(14-20(19)27-21)23(33)28-7-2-8-29(10-9-28)24-25-5-1-6-26-24/h1,5-6,17-20H,2-4,7-16H2,(H,27,31)/t18-,19+,20-/m0/s1

InChI Key

MPLNGCIRYWBRFU-ZCNNSNEGSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

470.57

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

0.731

Distribution Coefficient, logD

0.731

Water Solubility, LogSw

-1.41

Polar Surface Area

89.584

Acid Dissociation Constant (pKa)

17.02

Base Dissociation Constant (pKb)

7.79

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

70.83

SB46-0201 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with SB46-0201 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SB46-0201?
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What is the minimum amount of SB46-0201 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SB46-0201
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SB46-0201
  • 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 SB46-0201 available by request