Details of the Drug

General Information of Drug (ID: DM03XVA)

Drug Name

CI-1018

Synonyms

CI-1018; UNII-Y4O6325SYW; Y4O6325SYW; CHEMBL111925; DSSTox_CID_27248; DSSTox_RID_82208; DSSTox_GSID_47248; SCHEMBL185627; CAS-NOCAS_47248; DTXSID0047248; NOCAS_47248; Tox21_300203; BDBM50217550; NCGC00254191-01; NCGC00247925-01; 179024-48-7; PD-168787; (+)-CI-1018; CI-1018, (+)-; UNII-05127JZ9KQ component KYFWUBJMTHVBIF-QFIPXVFZSA-N; 4-Pyridinecarboxamide, N-(3,4,6,7-tetrahydro-9-methyl-4-oxo-1-phenylpyrrolo(3,2,1-jk)(1,4)benzodiazepin-3-yl)-, (R)-; 4-Pyridinecarboxamide, N-((3R)-3,4,6,7-tetrahydro-9-methyl-4-oxo-1-phenylpyrrol

Indication

Disease Entry	ICD 11	Status	REF
Asthma	CA23	Discontinued in Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

396.4

Logarithm of the Partition Coefficient (xlogp)

3

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C24H20N4O2
IUPAC Name: N-[(11R)-6-methyl-12-oxo-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-11-yl]pyridine-4-carboxamide
Canonical SMILES: CC1=CC2=C3C(=C1)C(=N[C@H](C(=O)N3CC2)NC(=O)C4=CC=NC=C4)C5=CC=CC=C5
InChI: InChI=1S/C24H20N4O2/c1-15-13-18-9-12-28-21(18)19(14-15)20(16-5-3-2-4-6-16)26-22(24(28)30)27-23(29)17-7-10-25-11-8-17/h2-8,10-11,13-14,22H,9,12H2,1H3,(H,27,29)/t22-/m0/s1
InChIKey: KYFWUBJMTHVBIF-QFIPXVFZSA-N

Cross-matching ID

PubChem CID: 9865514
CAS Number: 179024-48-7
TTD ID: D00DBE

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Phosphodiesterase 4A (PDE4A)	TTZ97H5	PDE4A_HUMAN	Inhibitor	[2]
Phosphodiesterase 4B (PDE4B)	TTVIAT9	PDE4B_HUMAN	Inhibitor	[2]
Phosphodiesterase 4D (PDE4D)	TTSKMI8	PDE4D_HUMAN	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Asthma

ICD Disease Classification

CA23

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Phosphodiesterase 4A (PDE4A)	DTT	PDE4A	9.26E-01	-3.01E-03	-0.01
Phosphodiesterase 4B (PDE4B)	DTT	PDE4B	2.75E-01	-0.13	-0.3

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 800010034)
2	New substituted triaza-benzo[cd]azulen-9-ones as promising phosphodiesterase-4 inhibitors. Bioorg Med Chem Lett. 2004 Jun 21;14(12):3303-6.