Details of the Drug

General Information of Drug (ID: DMP8KMV)

Drug Name

H-Tyr-c[cys-Gly-Phe(p-NO2)-cys]NH2

Synonyms

CHEMBL396356; H-Tyr-c[cys-Gly-Phe(p-NO2)-cys]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)

633.7

Logarithm of the Partition Coefficient (xlogp)

-0.4

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

7

Hydrogen Bond Acceptor Count (hbondacc)

11

Chemical Identifiers

Formula: C26H31N7O8S2
IUPAC Name: (4R,7S,13R)-13-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-[(4-nitrophenyl)methyl]-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradecane-4-carboxamide
Canonical SMILES: C1[C@@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CSS1)C(=O)N)CC2=CC=C(C=C2)[N+](=O)[O-])NC(=O)[C@H](CC3=CC=C(C=C3)O)N
InChI: InChI=1S/C26H31N7O8S2/c27-18(9-14-3-7-17(34)8-4-14)24(37)32-21-13-43-42-12-20(23(28)36)31-26(39)19(30-22(35)11-29-25(21)38)10-15-1-5-16(6-2-15)33(40)41/h1-8,18-21,34H,9-13,27H2,(H2,28,36)(H,29,38)(H,30,35)(H,31,39)(H,32,37)/t18-,19-,20-,21-/m0/s1
InChIKey: NBZQMFLIMSGMAF-TUFLPTIASA-N