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]

Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

562.8

Topological Polar Surface Area (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

PubChem CID: 71718651
TTD ID: D0X8BU

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)

MIA Detail

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

Molecular Expression Atlas (MEA)

MEA Detail

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.
2	Structure-based optimization of potent and selective inhibitors of the tyrosine kinase erythropoietin producing human hepatocellular carcinoma receptor B4 (EphB4). J Med Chem. 2009 Oct 22;52(20):6433-46.
3	Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
4	Clinical pipeline report, company report or official report of Kalobios.
5	Discovery of 5-(arenethynyl) hetero-monocyclic derivatives as potent inhibitors of BCR-ABL including the T315I gatekeeper mutant. Bioorg Med Chem Lett. 2011 Jun 15;21(12):3743-8.
6	XL647--a multitargeted tyrosine kinase inhibitor: results of a phase II study in subjects with non-small cell lung cancer who have progressed after responding to treatment with either gefitinib or erlotinib. J Thorac Oncol. 2012 Jan;7(1):219-26.
7	Discovery of [7-(2,6-dichlorophenyl)-5-methylbenzo [1,2,4]triazin-3-yl]-[4-(2-pyrrolidin-1-ylethoxy)phenyl]amine--a potent, orally active Src kinas... Bioorg Med Chem Lett. 2007 Feb 1;17(3):602-8.
8	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 1833).
9	ClinicalTrials.gov (NCT02575261) CAR-T Cell Immunotherapy for EphA2 Positive Malignant Glioma Patients
10	MMAE Delivery Using the Bicycle Toxin Conjugate BT5528. Mol Cancer Ther. 2020 Jul;19(7):1385-1394.
11	Clinical pipeline report, company report or official report of Daiichi Sankyo.
12	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 1822).
13	Clinical and biological impact of EphA2 overexpression and angiogenesis in endometrial cancer. Cancer Biol Ther. 2010 Dec 15;10(12):1306-14.
14	The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.
15	Product Pipeline Review of MedImmune, LLC in 2012.
16	Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
17	National Cancer Institute Drug Dictionary (drug name SEphB4-HSA).
18	Three-dimensional structure of the EphB2 receptor in complex with an antagonistic peptide reveals a novel mode of inhibition. J Biol Chem. 2007 Dec 14;282(50):36505-13.