Details of the Drug

General Information of Drug (ID: DMDYC4J)

Drug Name

PMID23489211C20

Synonyms

PCM126; GTPL8124; BDBM50428059

Indication

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

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

562.8

Logarithm of the Partition Coefficient (xlogp)

7.7

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C35H50N2O4
IUPAC Name: (2S)-2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
Canonical SMILES: C[C@H](CCC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)[C@H]3CC[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(CC[C@H](C6)O)C)C
InChI: InChI=1S/C35H50N2O4/c1-21(8-13-32(39)37-31(33(40)41)18-22-20-36-30-7-5-4-6-25(22)30)27-11-12-28-26-10-9-23-19-24(38)14-16-34(23,2)29(26)15-17-35(27,28)3/h4-7,20-21,23-24,26-29,31,36,38H,8-19H2,1-3H3,(H,37,39)(H,40,41)/t21-,23-,24-,26+,27-,28+,29+,31+,34+,35-/m1/s1
InChIKey: ITOFPJRDSCGOSA-KZLRUDJFSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Ephrin type-A receptor 1 (EPHA1)	TTLFZVU	EPHA1_HUMAN	Inhibitor	[1]
Ephrin type-A receptor 2 (EPHA2)	TTRJB2G	EPHA2_HUMAN	Inhibitor	[1]
Ephrin type-A receptor 3 (EPHA3)	TTHS2LR	EPHA3_HUMAN	Inhibitor	[1]
Ephrin type-A receptor 4 (EPHA4)	TTG84D3	EPHA4_HUMAN	Inhibitor	[1]
Ephrin type-A receptor 5 (EPHA5)	TTV9KOD	EPHA5_HUMAN	Inhibitor	[1]
Ephrin type-A receptor 6 (EPHA6)	TTFAHWI	EPHA6_HUMAN	Inhibitor	[1]
Ephrin type-A receptor 7 (EPHA7)	TTAHTVG	EPHA7_HUMAN	Inhibitor	[1]
Ephrin type-A receptor 8 (EPHA8)	TTHZ2LW	EPHA8_HUMAN	Inhibitor	[1]
Ephrin type-B receptor 1 (EPHB1)	TT8MDAC	EPHB1_HUMAN	Inhibitor	[1]
Ephrin type-B receptor 2 (EPHB2)	TTKPV6O	EPHB2_HUMAN	Inhibitor	[1]
Ephrin type-B receptor 3 (EPHB3)	TT5LM7U	EPHB3_HUMAN	Inhibitor	[1]
Ephrin type-B receptor 4 (EPHB4)	TTI4ZX2	EPHB4_HUMAN	Inhibitor	[1]
Ephrin type-B receptor 6 (EPHB6)	TTZEMUY	EPHB6_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

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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
Ephrin type-B receptor 4 (EPHB4)	DTT	EPHB4	4.05E-01	6.00E-03	0.02

Molecular Expression Atlas (MEA)

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Amino acid conjugates of lithocholic acid as antagonists of the EphA2 receptor. J Med Chem. 2013 Apr 11;56(7):2936-47.