Details of the Drug

General Information of Drug (ID: DM9IN4T)

Drug Name

Ac-[CFWKFC]-NH2

Synonyms

CHEMBL1163471; Ac-[CFWKFC]-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

2D MOL

#Ro5 Violations (Lipinski): 3

Molecular Weight (mw)

872.1

Logarithm of the Partition Coefficient (xlogp)

2

Rotatable Bond Count (rotbonds)

12

Hydrogen Bond Donor Count (hbonddonor)

9

Hydrogen Bond Acceptor Count (hbondacc)

10

Chemical Identifiers

Formula: C43H53N9O7S2
IUPAC Name: (4R,7S,10S,13S,16S,19R)-19-acetamido-10-(4-aminobutyl)-7,16-dibenzyl-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=CC=C5)C(=O)N
InChI: InChI=1S/C43H53N9O7S2/c1-26(53)47-37-25-61-60-24-36(38(45)54)52-41(57)34(21-28-14-6-3-7-15-28)49-39(55)32(18-10-11-19-44)48-42(58)35(22-29-23-46-31-17-9-8-16-30(29)31)51-40(56)33(50-43(37)59)20-27-12-4-2-5-13-27/h2-9,12-17,23,32-37,46H,10-11,18-22,24-25,44H2,1H3,(H2,45,54)(H,47,53)(H,48,58)(H,49,55)(H,50,59)(H,51,56)(H,52,57)/t32-,33-,34-,35-,36-,37-/m0/s1
InChIKey: PRZDRTMXFMEFAP-DUGSHLAESA-N