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BA 1

CAT: 0931-TP1913Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-TP1913Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
183241-31-8
Target
Bombesin Receptor
Related Pathways
GPCR/G Protein
Bioactivity
Potent bombesin receptor agonist (IC50 values are 0.26, 1.55 and 2.52 nM for BB1, BB2 and BB3 respectively) . Enhances glucose transport in obese and diabetic primary myocytes. Also stimulates NCI-H1299 lung cancer cell proliferation in vitro.
Smiles
C([C@H](NC([C@@H](NC([C@@H](CC1=CC=C(O)C=C1)N)=O)CCC(N)=O)=O)C(N[C@H](C(N[C@H](C(NCCC(N[C@@H](CC2=CN=CN2)C(N[C@@H](CC3=CC=CC=C3)C(N[C@@H](CCCC)C(N)=O)=O)=O)=O)=O)C(C)C)=O)C)=O)C=4C=5C(NC4)=CC=CC5
Molecular Formula
C57H76N14O11
Molecular Weight
1133.32
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

BA 1 Tfa
CAS Number183241-31-8
PubChem CID91826107
IUPAC Name(2S)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]pentanediamide
Molecular FormulaC57H76N14O11
Molecular Weight1133.3
XLogP2.1
Topological Polar Surface Area410
Hydrogen Bond Donor Count14
Hydrogen Bond Acceptor Count13
Rotatable Bond Count32
Heavy Atom Count82
Formal Charge0
Complexity2160
SMILES
CCCC[C@@H](C(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC2=CN=CN2)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H](CC5=CC=C(C=C5)O)N
InChI
InChI=1S/C57H76N14O11/c1-6-7-16-42(49(60)74)66-55(80)44(25-34-13-9-8-10-14-34)69-56(81)46(27-37-29-61-30-63-37)68-50(75)32(4)65-57(82)48(31(2)3)71-51(76)33(5)64-54(79)45(26-36-28-62-41-17-12-11-15-39(36)41)70-53(78)43(22-23-47(59)73)67-52(77)40(58)24-35-18-20-38(72)21-19-35/h8-15,17-21,28-33,40,42-46,48,62,72H,6-7,16,22-27,58H2,1-5H3,(H2,59,73)(H2,60,74)(H,61,63)(H,64,79)(H,65,82)(H,66,80)(H,67,77)(H,68,75)(H,69,81)(H,70,78)(H,71,76)/t32-,33-,40+,42-,43-,44-,45-,46-,48-/m0/s1
InChIKey
BXSSCSKCOFKPOK-ZWAOGYCRSA-N
Chemical Structure
2D Structure
2D structure of BA 1 Tfa
CAS: 183241-31-8
CID: 91826107
Formula: C57H76N14O11
MW: 1133.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1133.3
XLogP32.1
Hydrogen Bond Donor Count14
Hydrogen Bond Acceptor Count13
Rotatable Bond Count32
Exact Mass1132.58179930
Monoisotopic Mass1132.58179930
Topological Polar Surface Area410 Ų
Heavy Atom Count82
Formal Charge0
Complexity2160
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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