Details of the Drug

General Information of Drug (ID: DMOXRID)

Drug Name

CHAP31

Synonyms

SCHEMBL16585076

Indication

Disease Entry	ICD 11	Status	REF
Solid tumour/cancer	2A00-2F9Z	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 3

Molecular Weight (mw)

575.7

Logarithm of the Partition Coefficient (xlogp)

2

Rotatable Bond Count (rotbonds)

18

Hydrogen Bond Donor Count (hbonddonor)

6

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C29H45N5O7
IUPAC Name: (2S)-N'-hydroxy-N-[(2R)-3-(4-methoxyphenyl)-1-[[(2S,3R)-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-2-(pyrrolidine-2-carbonylamino)octanediamide
Canonical SMILES: CC[C@@H](C)[C@@H](C=O)NC(=O)[C@@H](CC1=CC=C(C=C1)OC)NC(=O)[C@H](CCCCCC(=O)NO)NC(=O)C2CCCN2
InChI: InChI=1S/C29H45N5O7/c1-4-19(2)25(18-35)33-29(39)24(17-20-12-14-21(41-3)15-13-20)32-28(38)23(9-6-5-7-11-26(36)34-40)31-27(37)22-10-8-16-30-22/h12-15,18-19,22-25,30,40H,4-11,16-17H2,1-3H3,(H,31,37)(H,32,38)(H,33,39)(H,34,36)/t19-,22?,23+,24-,25-/m1/s1
InChIKey: NTGGUMOPMBIWTJ-UIKXIZPHSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Histone deacetylase inhibitors in cancer therapy: latest developments, trends and medicinal chemistry perspective. Anticancer Agents Med Chem. 2007 Sep;7(5):576-92.