Details of the Drug

General Information of Drug (ID: DMYUH62)

Drug Name

SNEWIQPRLPQH

Synonyms

CHEMBL448652; SNEWIQPRLPQH

Indication

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

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 5

Molecular Weight (mw)

1504.6

Topological Polar Surface Area (xlogp)

-7.7

Rotatable Bond Count (rotbonds)

45

Hydrogen Bond Donor Count (hbonddonor)

20

Hydrogen Bond Acceptor Count (hbondacc)

22

Chemical Identifiers

Formula: C67H101N21O19
IUPAC Name: (4S)-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-5-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
Canonical SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC3=CN=CN3)C(=O)O)NC(=O)[C@H](CC4=CNC5=CC=CC=C54)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CO)N
InChI: InChI=1S/C67H101N21O19/c1-5-34(4)54(86-60(100)44(26-35-29-76-39-12-7-6-11-37(35)39)83-57(97)42(18-21-53(93)94)78-59(99)45(28-52(71)92)82-55(95)38(68)31-89)63(103)81-43(17-20-51(70)91)64(104)87-23-9-14-48(87)61(101)79-40(13-8-22-75-67(72)73)56(96)84-46(25-33(2)3)65(105)88-24-10-15-49(88)62(102)80-41(16-19-50(69)90)58(98)85-47(66(106)107)27-36-30-74-32-77-36/h6-7,11-12,29-30,32-34,38,40-49,54,76,89H,5,8-10,13-28,31,68H2,1-4H3,(H2,69,90)(H2,70,91)(H2,71,92)(H,74,77)(H,78,99)(H,79,101)(H,80,102)(H,81,103)(H,82,95)(H,83,97)(H,84,96)(H,85,98)(H,86,100)(H,93,94)(H,106,107)(H4,72,73,75)/t34-,38-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,54-/m0/s1
InChIKey: BMZQNOXMUPLPCR-PBLORMCUSA-N

Cross-matching ID

PubChem CID: 44560069
TTD ID: D0H3IS

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Ephrin type-B receptor 2 (EPHB2)	TTKPV6O	EPHB2_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	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.
2	Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
3	National Cancer Institute Drug Dictionary (drug name SEphB4-HSA).
4	The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.
5	Amino acid conjugates of lithocholic acid as antagonists of the EphA2 receptor. J Med Chem. 2013 Apr 11;56(7):2936-47.
6	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.