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CAT: 0926-TFA89617-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-TFA89617-01Size:5 mg
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CAS Number
143896-17-7
MDL Number
MFCD00671424
Smiles
CC (C) CC (C (=O) NC (C) C (=O) NC (CC (C) C) C (=O) NC (C) C (=O) N) NC (=O) C (C) NC (=O) C1CCCN1C (=O) C2CCCN2C (=O) C3CCCN3C (=O) CNC (=O) C (CC (C) C) NC (=O) C (CC (C) C) NC (=O) C (CC4=CC=C (C=C4) O) NC (=O) CNC (=O) C (C) NC (=O) C (CO) NC (=O) C (CC (=O) N) NC (=O) C (CC (C) C) NC (=O) C (C (C) O) NC (=O) C (CC5=CNC6=CC=CC=C65) NC (=O) CN
Molecular Formula
C94H145N23O24
Molecular Weight
1,981.3 g/mol
Controlled
No

Chemical Information

Gwtlnsagyllgpppalala-conh2

ST-003 is a novel galanin receptor inhibitor being investigated for the treatment of primary sclerosing cholangitis.

CAS Number143896-17-7
PubChem CID16133821
IUPAC Name(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[(2S)-2-[(2S)-2-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]butanediamide
Molecular FormulaC94H145N23O24
Molecular Weight1981.3
XLogP-0.1
Topological Polar Surface Area715
Hydrogen Bond Donor Count23
Hydrogen Bond Acceptor Count25
Rotatable Bond Count54
Heavy Atom Count141
Formal Charge0
Complexity4360
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3C(=O)N4CCC[C@H]4C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N)NC(=O)[C@H](CC5=CNC6=CC=CC=C65)NC(=O)CN)O
InChI
InChI=1S/C94H145N23O24/c1-46(2)33-61(82(129)100-44-76(124)115-30-19-24-71(115)93(140)117-32-20-25-72(117)94(141)116-31-18-23-70(116)91(138)104-54(14)81(128)108-63(35-48(5)6)84(131)103-53(13)80(127)107-62(34-47(3)4)83(130)101-51(11)78(97)125)109-85(132)64(36-49(7)8)110-87(134)66(38-56-26-28-58(120)29-27-56)106-75(123)43-99-79(126)52(12)102-90(137)69(45-118)113-88(135)68(40-73(96)121)111-86(133)65(37-50(9)10)112-92(139)77(55(15)119)114-89(136)67(105-74(122)41-95)39-57-42-98-60-22-17-16-21-59(57)60/h16-17,21-22,26-29,42,46-55,61-72,77,98,118-120H,18-20,23-25,30-41,43-45,95H2,1-15H3,(H2,96,121)(H2,97,125)(H,99,126)(H,100,129)(H,101,130)(H,102,137)(H,103,131)(H,104,138)(H,105,122)(H,106,123)(H,107,127)(H,108,128)(H,109,132)(H,110,134)(H,111,133)(H,112,139)(H,113,135)(H,114,136)/t51-,52-,53-,54-,55+,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,77-/m0/s1
InChIKey
OSGCBUDLRBUEGW-JZCUZNMGSA-N
Chemical Structure
2D Structure
2D structure of Gwtlnsagyllgpppalala-conh2
CAS: 143896-17-7
CID: 16133821
Formula: C94H145N23O24
MW: 1981.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1981.3
XLogP3-0.1
Hydrogen Bond Donor Count23
Hydrogen Bond Acceptor Count25
Rotatable Bond Count54
Exact Mass1981.08663742
Monoisotopic Mass1980.08328259
Topological Polar Surface Area715 Ų
Heavy Atom Count141
Formal Charge0
Complexity4360
Isotope Atom Count0
Defined Atom Stereocenter Count18
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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