General Information of the Compound
Compound ID
CP0071989
Compound 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
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Synonyms
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
1640282-31-0
AKOS024458402
BDBM50151663
CHEMBL3774655
CS-6146
EX-A2474
GTPL8236
HY-19541
I-CBP 112
I-CBP112
I-CBP112, &gt
MolPort-035-765-871
NCGC00350526-04
SCHEMBL17620385
ZINC96024493
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Structure
Formula
C27H36N2O5
Molecular Weight
468.594
Canonical SMILES
CCC(=O)N1CCOc2c(C1)cc(cc2OC[C@H]1CCCN(C)C1)-c1ccc(OC)c(OC)c1
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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
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InChIKey
YKNAKDFZAWQEEO-IBGZPJMESA-N
Physicochemical Property
logP
4.2224
Rotatable Bonds
7
Heavy Atom Count
34
Polar Areas
60.47
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
6
Complexity
34

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 90488984
ChEMBL ID
CHEMBL3774655
Clinical Information about the Compound
Drug 1 ( I-CBP112 )
Drug Name I-CBP112
Target(s)
CREB-binding protein (CREBBP)
 Target Info 
Inhibitor
Histone acetyltransferase KAT6B (KAT6B)
 Target Info 
Inhibitor