Details of the Drug

General Information of Drug (ID: DMJK8QZ)

Drug Name

Ac-YR[CE(1-Me-H)dFRWC]-NH2

Synonyms

CHEMBL264132; Ac-YR[CE(1-Me-H)dFRWC]-NH2

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)

1352.6

Logarithm of the Partition Coefficient (xlogp)

-2.1

Rotatable Bond Count (rotbonds)

25

Hydrogen Bond Donor Count (hbonddonor)

17

Hydrogen Bond Acceptor Count (hbondacc)

18

Chemical Identifiers

Formula: C61H81N19O13S2
IUPAC Name: 3-[(4S,7R,10S,13S,16S,19R,22S)-22-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-13-benzyl-4-carbamoyl-10-[3-(diaminomethylideneamino)propyl]-7-(1H-indol-3-ylmethyl)-16-[(3-methylimidazol-4-yl)methyl]-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]propanoic acid
Canonical SMILES: CC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H]2CSSC[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC2=O)CCC(=O)O)CC3=CN=CN3C)CC4=CC=CC=C4)CCCN=C(N)N)CC5=CNC6=CC=CC=C65)C(=O)N
InChI: InChI=1S/C61H81N19O13S2/c1-33(81)71-44(25-35-16-18-38(82)19-17-35)55(89)72-42(15-9-23-69-61(65)66)53(87)79-49-31-95-94-30-48(51(62)85)78-57(91)46(26-36-28-70-40-13-7-6-12-39(36)40)76-52(86)41(14-8-22-68-60(63)64)73-56(90)45(24-34-10-4-3-5-11-34)75-58(92)47(27-37-29-67-32-80(37)2)77-54(88)43(74-59(49)93)20-21-50(83)84/h3-7,10-13,16-19,28-29,32,41-49,70,82H,8-9,14-15,20-27,30-31H2,1-2H3,(H2,62,85)(H,71,81)(H,72,89)(H,73,90)(H,74,93)(H,75,92)(H,76,86)(H,77,88)(H,78,91)(H,79,87)(H,83,84)(H4,63,64,68)(H4,65,66,69)/t41-,42-,43+,44-,45-,46+,47-,48+,49+/m0/s1
InChIKey: JCRBBWBYSVHLIT-PYPSSTHSSA-N