(S)-2-(3-(5H-DIBENZ[B,F]AZEPINE-5-YL)-3-OXOPROPYLAMINO)-3-(1H-IMIDAZOLE-4-YL)PROPANOIC ACID

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key XYDSSFALEHQQBA-IBGZPJMESA-N
Smiles OC(=O)[C@H](Cc1c[nH]cn1)NCCC(=O)N2c3ccccc3C=Cc4ccccc24
InChI
InChI=1S/C23H22N4O3/c28-22(11-12-25-19(23(29)30)13-18-14-24-15-26-18)27-20-7-3-1-5-16(20)9-10-17-6-2-4-8-21(17)27/h1-10,14-15,19,25H,11-13H2,(H,24,26)(H,29,30)/t19-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H22N4O3
Molecular Weight 402.45
AlogP -0.55
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 98.32
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 30.0

Cross References

Resources Reference
ChEMBL CHEMBL2234131
PubChem 76329581
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