8017-5816 Screening compound: 1-adamantyl[1-(4-chloro-3-nitrophenyl)-6-methoxy-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]methanone

8017-5816 Screening compound: 1-adamantyl[1-(4-chloro-3-nitrophenyl)-6-methoxy-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]methanone
8017-5816 Screening compound: 1-adamantyl[1-(4-chloro-3-nitrophenyl)-6-methoxy-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]methanone alternative view

Chemical Structure Depiction of ChemDiv screening compound 8017-5816
1-adamantyl[1-(4-chloro-3-nitrophenyl)-6-methoxy-1,3,4,9-tetrahydro-2H-beta-carbolin-2-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

8017-5816

Molecular Formula

C29H30ClN3O4 (C29 H30 ClN3 O4)

Compound Name

1-adamantyl[1-(4-chloro-3-nitrophenyl)-6-methoxy-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]methanone

IUPAC name

2-(adamantane-1-carbonyl)-1-(4-chloro-3-nitrophenyl)-6-methoxy-1H2H3H4H9H-pyrido[34-b]indole

SMILES

COc(cc1)cc2c1[nH]c(C1c(cc3)cc([N+]([O-])=O)c3Cl)c2CCN1C(C1(CC(C2)C3)CC3CC2C1)=O

InChI

InChI=1S/C29H30ClN3O4/c1-37-20-3-5-24-22(12-20)21-6-7-32(28(34)29-13-16-8-17(14-29)10-18(9-16)15-29)27(26(21)31-24)19-2-4-23(30)25(11-19)33(35)36/h2-5,11-12,16-18,27,31H,6-10,13-15H2,1H3/t16?,17?,18?,27-,29?/m1/s1

InChI Key

BZDDUPDFEACYNH-HKCCVYJFSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

520.03

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

7.225

Distribution Coefficient, logD

7.225

Water Solubility, LogSw

-6.63

Polar Surface Area

66.729

Acid Dissociation Constant (pKa)

18.39

Base Dissociation Constant (pKb)

-3.47

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

48.28

8017-5816 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

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

Regenerative Medicine Focused Library (23016 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Musculoskeletal
  • Digestive system
  • Hemic and lymphatic
  • Cardiovascular
  • Skin
  • wounds

References: we are preparing a list of scientific research reports with 8017-5816 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8017-5816?
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What is the minimum amount of 8017-5816 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8017-5816
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8017-5816
  • 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 8017-5816 available by request