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Onametostat

C22H23BrN6O2CAS 2086772-26-9483.37 g/mol

Open in Covalent MOL file
NNNH2NHOOHNBrNH2
AlcoholAryl halidePrimary amine

Properties

Molecular formula
C22H23BrN6O2
Molar mass
483.37 g/mol
Exact mass
482.1066 Da
logP
2.82Crippen estimate
Polar surface area
136.1 Ų
H-bond donors / acceptors
4 / 7
Rotatable bonds
4
Stereocentres
S, R, S, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
2086772-26-9
SMILES
C1[C@@H]([C@H]([C@H]([C@@H]1N2C=CC3=C(N=CN=C32)N)O)O)CCC4=CC5=NC(=C(C=C5C=C4)Br)N
InChIKey
DBSMLQTUDJVICQ-CJODITQLSA-N
InChI
InChI=1S/C22H23BrN6O2/c23-15-8-12-3-1-11(7-16(12)28-21(15)25)2-4-13-9-17(19(31)18(13)30)29-6-5-14-20(24)26-10-27-22(14)29/h1,3,5-8,10,13,17-19,30-31H,2,4,9H2,(H2,25,28)(H2,24,26,27)/t13-,17+,18+,19-/m0/s1

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Names and synonyms

1 names
  • Jnj-64619178

Work with Onametostat

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Tubercidin69-33-041 % similar 8-Bromoadenosine2946-39-630 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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