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