Details of the Drug

General Information of Drug (ID: DMTLRGZ)

Drug Name

SGC-CBP30

Synonyms

SGC-CBP30; 1613695-14-9; (s)-4-(1-(2-(3-chloro-4-methoxyphenethyl)-5-(3,5-dimethylisoxazol-4-yl)-1h-benzo[d]imidazol-1-yl)propan-2-yl)morpholine; 2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(dimethyl-1,2-oxazol-4-yl)-1-[(2S)-2-(morpholin-4-yl)propyl]-1H-1,3-benzodiazole; 2-[2-(3-Chloro-4-Methoxyphenyl)ethyl]-5-(3,5-Dimethyl-1,2-Oxazol-4-Yl)-1-[(2s)-2-(Morpholin-4-Yl)propyl]-1h-Benzimidazole; 2LO; C28H33ClN4O3; GTPL7529; SCHEMBL17512896; CHEMBL3622373; AOB4800; MolPort-035-395-859; BDBM188519; EX-A2159; ZINC96170456; s7256

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)

509

Logarithm of the Partition Coefficient (xlogp)

5.2

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C28H33ClN4O3
IUPAC Name: 4-[(2S)-1-[2-[2-(3-chloro-4-methoxyphenyl)ethyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]propan-2-yl]morpholine
Canonical SMILES: CC1=C(C(=NO1)C)C2=CC3=C(C=C2)N(C(=N3)CCC4=CC(=C(C=C4)OC)Cl)C[C@H](C)N5CCOCC5
InChI: InChI=1S/C28H33ClN4O3/c1-18(32-11-13-35-14-12-32)17-33-25-8-7-22(28-19(2)31-36-20(28)3)16-24(25)30-27(33)10-6-21-5-9-26(34-4)23(29)15-21/h5,7-9,15-16,18H,6,10-14,17H2,1-4H3/t18-/m0/s1
InChIKey: GEPYBHCJBORHCE-SFHVURJKSA-N

Cross-matching ID

PubChem CID: 72201027
TTD ID: D03XXT

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
CREB-binding protein (CREBBP)	TTFRCTK	CBP_HUMAN	Inhibitor	[2]
Histone acetyltransferase KAT6B (KAT6B)	TTH4VJL	KAT6B_HUMAN	Inhibitor	[2]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Interleukin-10 (IL10)	OTIRFRXC	IL10_HUMAN	Gene/Protein Processing	[3]
Interleukin-17A (IL17A)	OTY72FT2	IL17_HUMAN	Gene/Protein Processing	[3]
Interleukin-21 (IL21)	OTABCY4W	IL21_HUMAN	Gene/Protein Processing	[3]
Interleukin-22 (IL22)	OTW31FU9	IL22_HUMAN	Gene/Protein Processing	[3]
Interleukin-23 receptor (IL23R)	OTT6L7U8	IL23R_HUMAN	Gene/Protein Processing	[3]
T-box transcription factor TBX21 (TBX21)	OT3UK5KE	TBX21_HUMAN	Gene/Protein Processing	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 7529).
2	Bromodomains and their pharmacological inhibitors. ChemMedChem. 2014 Mar;9(3):438-64.
3	CBP30, a selective CBP/p300 bromodomain inhibitor, suppresses human Th17 responses. Proc Natl Acad Sci U S A. 2015 Aug 25;112(34):10768-73. doi: 10.1073/pnas.1501956112. Epub 2015 Aug 10.