Details of the Drug

General Information of Drug (ID: DMYPVSJ)

Drug Name

UFP-512

Synonyms

UFP-512; CHEMBL442577; GTPL9006; BDBM50272169; H-Dmt-Tic-NH-CH(CH2-COOH)-Bid; H-Dmt-Tic-NH-(S)CH(CH2-COOH)-Bid; (3S)-3-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-(1H-benzimidazol-2-yl)propanoic acid; (S)-3-((S)-2-((S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamido)-3-(1H-benzo[d]imidazol-2-yl)propanoic acid

Indication

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

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

555.6

Logarithm of the Partition Coefficient (xlogp)

0.4

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

5

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C31H33N5O5
IUPAC Name: (3S)-3-[[(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-3-(1H-benzimidazol-2-yl)propanoic acid
Canonical SMILES: CC1=CC(=CC(=C1C[C@@H](C(=O)N2CC3=CC=CC=C3C[C@H]2C(=O)N[C@@H](CC(=O)O)C4=NC5=CC=CC=C5N4)N)C)O
InChI: InChI=1S/C31H33N5O5/c1-17-11-21(37)12-18(2)22(17)14-23(32)31(41)36-16-20-8-4-3-7-19(20)13-27(36)30(40)35-26(15-28(38)39)29-33-24-9-5-6-10-25(24)34-29/h3-12,23,26-27,37H,13-16,32H2,1-2H3,(H,33,34)(H,35,40)(H,38,39)/t23-,26-,27-/m0/s1
InChIKey: USVQTDLSVBRMCR-YGPDHOBYSA-N

Cross-matching ID

PubChem CID: 10918703
TTD ID: D05AFV

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Opioid receptor delta (OPRD1)	TT27RFC	OPRD_HUMAN	Inhibitor	[1]
Opioid receptor mu (MOP)	TTKWM86	OPRM_HUMAN	Inhibitor	[1]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Opioid receptor mu (MOP)	DTT	OPRM1	5.94E-01	-0.02	-0.17
Opioid receptor delta (OPRD1)	DTT	OPRD1	5.52E-01	0.03	0.23

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Role of 2',6'-dimethyl-l-tyrosine (Dmt) in some opioid lead compounds. Bioorg Med Chem. 2010 Aug 15;18(16):6024-30.