Details of the Drug

General Information of Drug (ID: DMILJUE)

Drug Name

N,N-dibenzyl[D-Pro-10]Dyn A-(1-11)

Synonyms

CHEMBL267215; N,N-dibenzyl[D-Pro-10]Dyn A-(1-11)

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): 4

Molecular Weight (mw)

1542.9

Logarithm of the Partition Coefficient (xlogp)

-0.4

Rotatable Bond Count (rotbonds)

49

Hydrogen Bond Donor Count (hbonddonor)

18

Hydrogen Bond Acceptor Count (hbondacc)

18

Chemical Identifiers

Formula: C77H115N21O13
IUPAC Name: (2S)-6-amino-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-(dibenzylamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
Canonical SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CNC(=O)CNC(=O)[C@H](CC3=CC=C(C=C3)O)N(CC4=CC=CC=C4)CC5=CC=CC=C5
InChI: InChI=1S/C77H115N21O13/c1-5-49(4)65(72(108)93-57(30-19-39-87-77(83)84)73(109)98-40-20-31-61(98)71(107)94-58(74(110)111)27-15-16-36-78)96-67(103)56(29-18-38-86-76(81)82)91-66(102)55(28-17-37-85-75(79)80)92-68(104)59(41-48(2)3)95-69(105)60(42-50-21-9-6-10-22-50)90-64(101)45-88-63(100)44-89-70(106)62(43-51-32-34-54(99)35-33-51)97(46-52-23-11-7-12-24-52)47-53-25-13-8-14-26-53/h6-14,21-26,32-35,48-49,55-62,65,99H,5,15-20,27-31,36-47,78H2,1-4H3,(H,88,100)(H,89,106)(H,90,101)(H,91,102)(H,92,104)(H,93,108)(H,94,107)(H,95,105)(H,96,103)(H,110,111)(H4,79,80,85)(H4,81,82,86)(H4,83,84,87)/t49-,55-,56-,57-,58-,59-,60-,61-,62-,65-/m0/s1
InChIKey: OHPCANLMUJRLSF-GOWLZWIFSA-N