Details of the Drug

General Information of Drug (ID: DMW24UH)

Drug Name

Ac-[CFWkYC]-NH2

Synonyms

CHEMBL1163477; Ac-[CFWKYC]-NH2

Indication

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

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 4

Molecular Weight (mw)

888.1

Logarithm of the Partition Coefficient (xlogp)

1.6

Rotatable Bond Count (rotbonds)

12

Hydrogen Bond Donor Count (hbonddonor)

10

Hydrogen Bond Acceptor Count (hbondacc)

11

Chemical Identifiers

Formula: C43H53N9O8S2
IUPAC Name: (4R,7R,10S,13S,16S,19R)-19-acetamido-10-(4-aminobutyl)-16-benzyl-7-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
Canonical SMILES: CC(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CC2=CC=CC=C2)CC3=CNC4=CC=CC=C43)CCCCN)CC5=CC=C(C=C5)O)C(=O)N
InChI: InChI=1S/C43H53N9O8S2/c1-25(53)47-37-24-62-61-23-36(38(45)55)52-41(58)34(20-27-14-16-29(54)17-15-27)49-39(56)32(13-7-8-18-44)48-42(59)35(21-28-22-46-31-12-6-5-11-30(28)31)51-40(57)33(50-43(37)60)19-26-9-3-2-4-10-26/h2-6,9-12,14-17,22,32-37,46,54H,7-8,13,18-21,23-24,44H2,1H3,(H2,45,55)(H,47,53)(H,48,59)(H,49,56)(H,50,60)(H,51,57)(H,52,58)/t32-,33-,34+,35-,36-,37-/m0/s1
InChIKey: UHSPHALTSYXFRP-PCRAMSICSA-N