Details of the Drug

General Information of Drug (ID: DMJVN89)

Drug Name

AEB07

Indication

Disease Entry	ICD 11	Status	REF
Transplant rejection	NE84	Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski):
4

Molecular Weight

1078.3

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

19

Hydrogen Bond Donor Count

6

Hydrogen Bond Acceptor Count

17

Chemical Identifiers

Formula: C52H71N9O12S2
IUPAC Name: 2-amino-2-methyl-N-[(2R)-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-1-oxo-3-phenylmethoxypropan-2-yl]propanamide;(3S)-3-[[2-[(3S)-3-[2-[5-ethyl-6-(methylamino)pyridin-2-yl]ethyl]-2-oxopyrrolidin-1-yl]acetyl]amino]-3-pyridin-3-ylpropanoic acid;methanesulfonic acid
Canonical SMILES: CCC1=C(N=C(C=C1)CC[C@H]2CCN(C2=O)CC(=O)N[C@@H](CC(=O)O)C3=CN=CC=C3)NC.CC(C)(C(=O)N[C@H](COCC1=CC=CC=C1)C(=O)N2CCC3(CC2)CN(C4=CC=CC=C34)S(=O)(=O)C)N.CS(=O)(=O)O
InChI: InChI=1S/C27H36N4O5S.C24H31N5O4.CH4O3S/c1-26(2,28)25(33)29-22(18-36-17-20-9-5-4-6-10-20)24(32)30-15-13-27(14-16-30)19-31(37(3,34)35)23-12-8-7-11-21(23)27;1-3-16-6-8-19(27-23(16)25-2)9-7-17-10-12-29(24(17)33)15-21(30)28-20(13-22(31)32)18-5-4-11-26-14-18;1-5(2,3)4/h4-12,22H,13-19,28H2,1-3H3,(H,29,33);4-6,8,11,14,17,20H,3,7,9-10,12-13,15H2,1-2H3,(H,25,27)(H,28,30)(H,31,32);1H3,(H,2,3,4)/t22-;17-,20-;/m10./s1
InChIKey: XAOWMNBAVQDQSR-WQDYQDSXSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	What's next in the pipeline. Am J Transplant. 2008 Oct;8(10):1972-81.