Details of the Drug

General Information of Drug (ID: DMVQ5X1)

Drug Name

Roclatan

Synonyms

PG324

Indication

Disease Entry	ICD 11	Status	REF
Glaucoma/ocular hypertension	9C61	Phase 3	[1]
------------------------------------------------------------------------------------

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski):
2

Molecular Weight

886.1

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

22

Hydrogen Bond Donor Count

5

Hydrogen Bond Acceptor Count

10

Chemical Identifiers

Formula: C54H67N3O8
IUPAC Name: [4-[(2S)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl 2,4-dimethylbenzoate;propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]hept-5-enoate
Canonical SMILES: CC1=CC(=C(C=C1)C(=O)OCC2=CC=C(C=C2)[C@@H](CN)C(=O)NC3=CC4=C(C=C3)C=NC=C4)C.CC(C)OC(=O)CCC/C=C\\C[C@H]1[C@H](C[C@H]([C@@H]1CC[C@H](CCC2=CC=CC=C2)O)O)O
InChI: InChI=1S/C28H27N3O3.C26H40O5/c1-18-3-10-25(19(2)13-18)28(33)34-17-20-4-6-21(7-5-20)26(15-29)27(32)31-24-9-8-23-16-30-12-11-22(23)14-24;1-19(2)31-26(30)13-9-4-3-8-12-22-23(25(29)18-24(22)28)17-16-21(27)15-14-20-10-6-5-7-11-20/h3-14,16,26H,15,17,29H2,1-2H3,(H,31,32);3,5-8,10-11,19,21-25,27-29H,4,9,12-18H2,1-2H3/b;8-3-/t26-;21-,22+,23+,24-,25+/m10/s1
InChIKey: QILUCPOIAVKEBG-GCBPXYGZSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Norepinephrine transporter (NET)	TTAWNKZ	SC6A2_HUMAN	Modulator	[2]
Rho-associated protein kinase (ROCK)	TTMQO60	NOUNIPROTAC	Modulator	[2]

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

Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Glaucoma/ocular hypertension

ICD Disease Classification

9C61

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Norepinephrine transporter (NET)	DTT	SLC6A2	7.05E-01	7.02E-03	0.07

Molecular Expression Atlas (MEA)

Jump to Detail Molecular Expression Atlas of This Drug

References

1	ClinicalTrials.gov (NCT02558400) Double-masked Study of PG324 Ophthalmic Solution in Patients With Glaucoma or Ocular Hypertension.
2	Interpreting expression profiles of cancers by genome-wide survey of breadth of expression in normal tissues. Genomics 2005 Aug;86(2):127-41.