Details of the Drug

General Information of Drug (ID: DMKND2R)

Drug Name

Tyr-Gly-Gly-Phe-c(Cys-Arg-Arg-Ile-Cys)-Arg-lys

Synonyms

CHEMBL415406; Tyr-Gly-Gly-Phe-c(Cys-Arg-Arg-Ile-Cys)-Arg-lys

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)

1356.6

Logarithm of the Partition Coefficient (xlogp)

-6.3

Rotatable Bond Count (rotbonds)

35

Hydrogen Bond Donor Count (hbonddonor)

20

Hydrogen Bond Acceptor Count (hbondacc)

20

Chemical Identifiers

Formula: C58H93N21O13S2
IUPAC Name: (2R)-6-amino-2-[[(2R)-2-[[(4S,7R,10S,13R,16S)-16-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-7-[(2S)-butan-2-yl]-10,13-bis[3-(diaminomethylideneamino)propyl]-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoic acid
Canonical SMILES: CC[C@H](C)[C@@H]1C(=O)N[C@H](CSSC[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N1)CCCN=C(N)N)CCCN=C(N)N)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CNC(=O)CNC(=O)[C@H](CC3=CC=C(C=C3)O)N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CCCCN)C(=O)O
InChI: InChI=1S/C58H93N21O13S2/c1-3-32(2)46-54(90)78-43(53(89)75-38(16-10-24-68-57(63)64)49(85)76-40(55(91)92)14-7-8-22-59)31-94-93-30-42(52(88)74-37(15-9-23-67-56(61)62)48(84)73-39(50(86)79-46)17-11-25-69-58(65)66)77-51(87)41(27-33-12-5-4-6-13-33)72-45(82)29-70-44(81)28-71-47(83)36(60)26-34-18-20-35(80)21-19-34/h4-6,12-13,18-21,32,36-43,46,80H,3,7-11,14-17,22-31,59-60H2,1-2H3,(H,70,81)(H,71,83)(H,72,82)(H,73,84)(H,74,88)(H,75,89)(H,76,85)(H,77,87)(H,78,90)(H,79,86)(H,91,92)(H4,61,62,67)(H4,63,64,68)(H4,65,66,69)/t32-,36-,37+,38+,39-,40+,41-,42+,43+,46+/m0/s1
InChIKey: MRWXDNZOCJXRHP-KCSCKQEISA-N