Details of the Drug

General Information of Drug (ID: DMIX347)

Drug Name

CLAVARINONE

Synonyms

SCHEMBL606234

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
------------------------------------------------------------------------------------

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

474.7

Logarithm of the Partition Coefficient (xlogp)

5.6

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C30H50O4
IUPAC Name: (2R,5R,10S,13R,14R,17R)-17-[(2R)-5,6-dihydroxy-6-methylheptan-2-yl]-2-hydroxy-4,4,10,13,14-pentamethyl-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
Canonical SMILES: C[C@H](CCC(C(C)(C)O)O)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(C[C@H](C(=O)C4(C)C)O)C)C)C
InChI: InChI=1S/C30H50O4/c1-18(9-12-24(32)27(4,5)34)19-13-15-30(8)21-10-11-23-26(2,3)25(33)22(31)17-28(23,6)20(21)14-16-29(19,30)7/h18-19,22-24,31-32,34H,9-17H2,1-8H3/t18-,19-,22-,23+,24?,28-,29-,30+/m1/s1
InChIKey: TZXHHXSEUPQHDR-ITLZUSRVSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
CAAX farnesyltransferase beta (FNTB)	TT7WZIJ	FNTB_HUMAN	Inhibitor	[1]
Farnesyl protein transferase (Ftase)	TTXQKM3	FNTA_HUMAN ; FNTB_HUMAN	Inhibitor	[1]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Farnesyl protein transferase (Ftase)	DTT	FNTB; FNTA	5.43E-01	-0.1	-0.4

Molecular Expression Atlas (MEA)

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Clavaric acid and steroidal analogues as Ras- and FPP-directed inhibitors of human farnesyl-protein transferase. J Med Chem. 1998 Nov 5;41(23):4492-501.