Details of the Drug

General Information of Drug (ID: DMYSE3O)

Drug Name

(D)Arg-Arg-Pro-Hyp-Gly-Thi-Cys-(D)Phe-Phe-Cys-Arg

Indication

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

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 5

Molecular Weight (mw)

1405.7

Logarithm of the Partition Coefficient (xlogp)

-5.7

Rotatable Bond Count (rotbonds)

31

Hydrogen Bond Donor Count (hbonddonor)

17

Hydrogen Bond Acceptor Count (hbondacc)

20

Chemical Identifiers

Formula: C61H88N20O13S3
IUPAC Name: 2-[[(10R,13S)-13-[[2-[[2-[[(2R)-1-[(2R)-1-[(2R)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-thiophen-2-ylpropanoyl]amino]-7,10-dibenzyl-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Canonical SMILES: C1C[C@@H](N(C1)C(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)N)C(=O)N2CC(C[C@@H]2C(=O)NCC(=O)NC(CC3=CC=CS3)C(=O)N[C@@H]4CSSCC(NC(=O)C(NC(=O)[C@H](NC4=O)CC5=CC=CC=C5)CC6=CC=CC=C6)C(=O)NC(CCCN=C(N)N)C(=O)O)O
InChI: InChI=1S/C61H88N20O13S3/c62-38(17-7-21-69-59(63)64)49(84)74-39(18-8-22-70-60(65)66)56(91)80-24-10-20-46(80)57(92)81-31-36(82)28-47(81)55(90)72-30-48(83)73-43(29-37-16-11-25-95-37)52(87)79-45-33-97-96-32-44(53(88)75-40(58(93)94)19-9-23-71-61(67)68)78-51(86)42(27-35-14-5-2-6-15-35)76-50(85)41(77-54(45)89)26-34-12-3-1-4-13-34/h1-6,11-16,25,36,38-47,82H,7-10,17-24,26-33,62H2,(H,72,90)(H,73,83)(H,74,84)(H,75,88)(H,76,85)(H,77,89)(H,78,86)(H,79,87)(H,93,94)(H4,63,64,69)(H4,65,66,70)(H4,67,68,71)/t36?,38-,39-,40?,41-,42?,43?,44?,45-,46-,47-/m1/s1
InChIKey: QRPRDXXCSGEGJN-AAAINLOGSA-N