V016-8036 Screening compound: 3-{[1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthren-1-yl]methyl}-1-(4-methylphenyl)-3-[(pyridin-2-yl)methyl]urea

V016-8036 Screening compound: 3-{[1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthren-1-yl]methyl}-1-(4-methylphenyl)-3-[(pyridin-2-yl)methyl]urea
V016-8036 Screening compound: 3-{[1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthren-1-yl]methyl}-1-(4-methylphenyl)-3-[(pyridin-2-yl)methyl]urea alternative view

Chemical Structure Depiction of ChemDiv screening compound V016-8036
3-{[1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthren-1-yl]methyl}-1-(4-methylphenyl)-3-[(pyridin-2-yl)methyl]urea

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

V016-8036

Molecular Formula

C34H43N3O (C34 H43 N3 O)

Compound Name

3-{[1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthren-1-yl]methyl}-1-(4-methylphenyl)-3-[(pyridin-2-yl)methyl]urea

IUPAC name

3-{[14a-dimethyl-7-(propan-2-yl)-12344a91010a-octahydrophenanthren-1-yl]methyl}-1-(4-methylphenyl)-3-[(pyridin-2-yl)methyl]urea

SMILES

CC(C)c1cc(CCC2C3(C)CCCC2(C)CN(Cc2ncccc2)C(Nc2ccc(C)cc2)=O)c3cc1

InChI

InChI=1S/C34H43N3O/c1-24(2)26-12-16-30-27(21-26)13-17-31-33(4,18-8-19-34(30,31)5)23-37(22-29-9-6-7-20-35-29)32(38)36-28-14-10-25(3)11-15-28/h6-7,9-12,14-16,20-21,24,31H,8,13,17-19,22-23H2,1-5H3,(H,36,38)

InChI Key

ROGVCSDEPQDHMZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14237501

Chemical and Physical Properties

Saltdata

not_available

Molecular Weight

509.74

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

7.899

Distribution Coefficient, logD

7.899

Water Solubility, LogSw

-5.68

Polar Surface Area

34.383

Acid Dissociation Constant (pKa)

13.99

Base Dissociation Constant (pKb)

3.02

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

47.10

V016-8036 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 V016-8036 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V016-8036?
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What is the minimum amount of V016-8036 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V016-8036
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V016-8036
  • 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 V016-8036 available by request