Details of the Drug

General Information of Drug (ID: DMQX3W6)

Drug Name

I-CBP112

Synonyms

1640282-31-0; I-CBP 112; CHEMBL3774655; 1-[7-(3,4-Dimethoxyphenyl)-9-[[(3S)-1-methylpiperidin-3-yl]methoxy]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propan-1-one; 1-[7-(3,4-dimethoxyphenyl)-9-{[(3S)-1-methylpiperidin-3-yl]methoxy}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propan-1-one; GTPL8236; SCHEMBL17620385; MolPort-035-765-871; EX-A2474; ZINC96024493; BDBM50151663; AKOS024458402; CS-6146; NCGC00350526-04; HY-19541; I-CBP112, &gt

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): 0

Molecular Weight (mw)

468.6

Logarithm of the Partition Coefficient (xlogp)

3.8

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C27H36N2O5
IUPAC Name: 1-[7-(3,4-dimethoxyphenyl)-9-[[(3S)-1-methylpiperidin-3-yl]methoxy]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
Canonical SMILES: CCC(=O)N1CCOC2=C(C1)C=C(C=C2OC[C@H]3CCCN(C3)C)C4=CC(=C(C=C4)OC)OC
InChI: InChI=1S/C27H36N2O5/c1-5-26(30)29-11-12-33-27-22(17-29)13-21(20-8-9-23(31-3)24(14-20)32-4)15-25(27)34-18-19-7-6-10-28(2)16-19/h8-9,13-15,19H,5-7,10-12,16-18H2,1-4H3/t19-/m0/s1
InChIKey: YKNAKDFZAWQEEO-IBGZPJMESA-N

Cross-matching ID

PubChem CID: 90488984
TTD ID: D0J3JI

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	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	CBP and p300: HATs for different occasions. Biochem Pharmacol. 2004 Sep 15;68(6):1145-55.
2	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. (Target id: 2734).
3	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. (Target id: 2735).