Compound Summary


O21
  Compound Information
 O21

Compound Name:

O21

Compound CID:

138403243

Synonyms:

O21









More...

Iupac Name:

N-[2-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]pyrimidin-4-yl]amino]phenyl]-3-sulfanylpropanamide

InChI:

InChI=1S/C30H38Cl2N8O4S/c1-38-12-14-39(15-13-38)10-6-11-40(30(42)37-29-27(31)22(43-2)17-23(44-3)28(29)32)25-18-24(33-19-34-25)35-20-7-4-5-8-21(20)36-26(41)9-16-45/h4-5,7-8,17-19,45H,6,9-16H2,1-3H3,(H,36,41)(H,37,42)(H,33,34,35)

InChIKey:

NYIALFJSRUCYMI-UHFFFAOYSA-N

Canonical Smiles:

CN1CCN(CC1)CCCN(C2=NC=NC(=C2)NC3=CC=CC=C3NC(=O)CCS)C(=O)NC4=C(C(=CC(=C4Cl)OC)OC)Cl

Isomeric Smiles:

CN1CCN(CC1)CCCN(C2=NC=NC(=C2)NC3=CC=CC=C3NC(=O)CCS)C(=O)NC4=C(C(=CC(=C4Cl)OC)OC)Cl

Molecular Weight:

677.6

Molecular Formula:

C30H38Cl2N8O4S

  Compound Structure
 2D Structure:
 3D Structure:
  Computed Properties
 O21

Molecular Weight:

677.6

Molecular Formula:

C30H38Cl2N8O4S

Hydrogen Bond Donor Count:

4

Hydrogen Bond Acceptor Count:

10

Rotatable Bond Count:

13

Heavy Atom Count:

45

Complexity:

907

  Synonyms
 O21

O21 O21

O21

  Experimental Data
 O21

Species Dose Unit Control(Avg days) Treatment(Avg days) Avg/Med Lifespan Change(%) Control(Max days) Treatment(Max days) Max Lifespan Change(%) Significant Strain Gender PubMed Avg/Med Lifespan Change tab
Caenorhabditis elegans 60.000000000000000 umol/L 20.800000000000000 22.400000000000000 7.900000000000000 NS N2 31879284 Inactive
  Experimental Data Visualization
 O21

  Statistics Data
 O21

Species Avg/Med Lifespan Change(%) Max Lifespan Change(%) Count Reference Count Data point
Caenorhabditis elegans 7.900000000000000 1 1
  Statistics Data Visualization
 O21