Details of the Drug

General Information of Drug (ID: DM1QDG0)

Drug Name

PMID24900635C21

Synonyms

GTPL8187; BDBM50446266

Indication

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

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

505.5

Logarithm of the Partition Coefficient (xlogp)

5.4

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C27H19F4N5O
IUPAC Name: 1-[3-[5-(3-aminophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
Canonical SMILES: C1=CC(=CC(=C1)N)C2=CC3=C(NC=C3C4=CC(=CC=C4)NC(=O)NC5=C(C=CC(=C5)C(F)(F)F)F)N=C2
InChI: InChI=1S/C27H19F4N5O/c28-23-8-7-18(27(29,30)31)12-24(23)36-26(37)35-20-6-2-4-16(10-20)22-14-34-25-21(22)11-17(13-33-25)15-3-1-5-19(32)9-15/h1-14H,32H2,(H,33,34)(H2,35,36,37)
InChIKey: QQTPMHCXBYRWFQ-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Receptor-interacting protein 1 (RIPK1)	TTAIQSN	RIPK1_HUMAN	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Receptor interacting protein kinases mediate retinal detachment-induced photoreceptor necrosis and compensate for inhibition of apoptosis. Proc Natl Acad Sci U S A. 2010 Dec 14;107(50):21695-700.
2	Discovery of Small Molecule RIP1 Kinase Inhibitors for the Treatment of Pathologies Associated with Necroptosis. ACS Med Chem Lett. 2013 Nov 4;4(12):1238-43.