Details of the Drug

General Information of Drug (ID: DMEHAI2)

Drug Name

YM-26734

Synonyms

YM 26734; 144337-18-8; CHEMBL444450; 1-Dodecanone,1,1'-[5-[3,4-dihydro-7-hydroxy-2-(4-hydroxyphenyl)-2H-1-benzopyran-4-yl]-2,4,6-trihydroxy-1,3-phenylene]bis-; 1,1'-[5-[3,4-Dihydro-7-hydroxy-2-(4-hydroxyphenyl)-2H-1-benzopyran-4-yl]-2,4,6-trihydroxy-1,3-phenylene]bis-1-dodecanone; ACMC-20n3vr; CTK4C4039; AOB2291; SYN5086; MolPort-023-276-467; BDBM50274336; AKOS024457146; 4-(3,5-Didodecanoyl-2,4,6-trihydroxyphenyl)-7-hydroxy-2-(4-hydroxyphenyl)chroman; KB-276131; YM-26734, > J-007943; 1-Dodecanone, 1

Indication

Disease Entry	ICD 11	Status	REF
Rheumatoid arthritis	FA20	Terminated	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 3

Molecular Weight (mw)

731

Logarithm of the Partition Coefficient (xlogp)

14.3

Rotatable Bond Count (rotbonds)

24

Hydrogen Bond Donor Count (hbonddonor)

5

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C45H62O8
IUPAC Name: 1-[3-dodecanoyl-2,4,6-trihydroxy-5-[7-hydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]dodecan-1-one
Canonical SMILES: CCCCCCCCCCCC(=O)C1=C(C(=C(C(=C1O)C2CC(OC3=C2C=CC(=C3)O)C4=CC=C(C=C4)O)O)C(=O)CCCCCCCCCCC)O
InChI: InChI=1S/C45H62O8/c1-3-5-7-9-11-13-15-17-19-21-36(48)41-43(50)40(44(51)42(45(41)52)37(49)22-20-18-16-14-12-10-8-6-4-2)35-30-38(31-23-25-32(46)26-24-31)53-39-29-33(47)27-28-34(35)39/h23-29,35,38,46-47,50-52H,3-22,30H2,1-2H3
InChIKey: CEJAYJCUSZHYDS-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 9853400
CAS Number: 144337-18-8
TTD ID: D07OGR

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Phospholipase A2 (PLA2G1B)	TT9V5JH	PA21B_HUMAN	Modulator	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

ICD Disease Classification

15 Disease of the musculoskeletal system/connective tissue

Disease Class

ICD-11: FA20 Rheumatoid arthritis

The Studied Tissue

Synovial tissue

The Studied Disease

Rheumatoid arthritis [ICD-11:FA20]

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Phospholipase A2 (PLA2G1B)	DTT	PLA2G1B	2.65E-01	-0.08	-0.21

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

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 800005488)
2	Simplified YM-26734 Inhibitors of Secreted Phospholipase A2 Group IIA