Details of the Drug

General Information of Drug (ID: DM01MRZ)

Drug Name

Ro-24-4736

Synonyms

Ro-24-4736; Ro 24-4736; UNII-I2MJ13SOFO; I2MJ13SOFO; 125030-71-9; CHEMBL277650; 5-(3-(4-(2-Chlorophenyl)-9-methyl-6H-thieno(3,2-f)(1,2,4)triazolo(4,3-a)(1,4)diazepin-2-yl)-2-propynyl)phenanthridin-6(5H)-one; AC1L1TWB; AC1Q3P7I; SCHEMBL7528667; DTXSID80154550; ro24-4736; ZINC1550948; BDBM50011638; CS-6683; HY-19097; 5-{3-[4-(2-Chloro-phenyl)-9-methyl-6H-1-thia-5,7,8,9a-tetraaza-cyclopenta[e]azulen-2-yl]-prop-2-ynyl}-5H-phenanthridin-6-one; 6(5H)-Phenanthridinone, 5-(3-(4-(2-chlorophenyl)-9-methyl-6H-thieno(3,2-f)(1,2,4)triaz

Indication

Disease Entry	ICD 11	Status	REF
Sepsis	1G40-1G41	Discontinued in Phase 2	[1]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

546

Topological Polar Surface Area (xlogp)

5.9

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C31H20ClN5OS
IUPAC Name: 5-[3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]prop-2-ynyl]phenanthridin-6-one
Canonical SMILES: CC1=NN=C2N1C3=C(C=C(S3)C#CCN4C5=CC=CC=C5C6=CC=CC=C6C4=O)C(=NC2)C7=CC=CC=C7Cl
InChI: InChI=1S/C31H20ClN5OS/c1-19-34-35-28-18-33-29(24-13-4-6-14-26(24)32)25-17-20(39-31(25)37(19)28)9-8-16-36-27-15-7-5-11-22(27)21-10-2-3-12-23(21)30(36)38/h2-7,10-15,17H,16,18H2,1H3
InChIKey: MPMZSZMDCRPSRF-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 60775
CAS Number: 125030-71-9
TTD ID: D0S4JY

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Platelet-activating factor receptor (PTAFR)	TTQL5VC	PTAFR_HUMAN	Antagonist	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

The Studied Disease

Sepsis

ICD Disease Classification

1G40-1G41

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Platelet-activating factor receptor (PTAFR)	DTT	PTAFR	3.53E-02	0.33	2.12

Molecular Expression Atlas (MEA)

MEA Detail

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References

1	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800001180)
2	Pharmacology of a potent platelet-activating factor antagonist: Ro 24-4736. J Pharmacol Exp Ther. 1991 Oct;259(1):78-85.
3	Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services.
4	Designed multiple ligands. An emerging drug discovery paradigm. J Med Chem. 2005 Oct 20;48(21):6523-43.
5	Amino acid residues critical for endoplasmic reticulum export and trafficking of platelet-activating factor receptor. J Biol Chem. 2010 Feb 19;285(8):5931-40.
6	Anti-inflammatory activities of LDP-392, a dual PAF receptor antagonist and 5-lipoxygenase inhibitor. Pharmacol Res. 2001 Sep;44(3):213-20.
7	Lexipafant and acute pancreatitis: a critical appraisal of the clinical trials.Eur J Surg.2002;168(4):215-9.
8	Effects of YM264, a novel PAF antagonist, on puromycin aminonucleoside-induced nephropathy in the rat. Biochem Biophys Res Commun. 1991 Apr 30;176(2):781-5.
9	The intestinal anti-inflammatory effect of dersalazine sodium is related to a down-regulation in IL-17 production in experimental models of rodent colitis. Br J Pharmacol. 2012 February; 165(3): 729-740.
10	Clinical pipeline report, company report or official report of 60 Degrees Pharmaceuticals.
11	Sch 37370: a new drug combining antagonism of platelet-activating factor (PAF) with antagonism of histamine. Agents Actions Suppl. 1991;34:313-21.
12	Biochemical and pharmacological activities of SR 27417, a highly potent, long-acting platelet-activating factor receptor antagonist. J Pharmacol Exp Ther. 1991 Oct;259(1):44-51.