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SB03178

CAT: 0013-GTR19234664-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19234664-02Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
SB03178 is a fibroblast activation protein-alpha (FAP) inhibitor designed for research. It can be conjugated to DOTA for radiolabeling, enabling its use in preclinical studies for cancer imaging and targeted therapy development in both in vitro and in vivo models.
CAS Number
2952588-12-2
Smiles
C (NCC (=O) N1[C@H] (C#N) CC (F) (F) C1) (=O) C=2C=3C (=C4C (=C (OCCCN5CCN (C (CN6CCN (CC (O) =O) CCN (CC (O) =O) CCN (CC (O) =O) CC6) =O) CC5) C3) C=CC=C4) N=CC2
Molecular Formula
C44H56F2N10O10
Molecular Weight
922.97
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

2-[4,7-bis(carboxymethyl)-10-[2-[4-[3-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]benzo[h]quinolin-6-yl]oxypropyl]piperazin-1-yl]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CAS Number2952588-12-2
PubChem CID168983885
IUPAC Name2-[4,7-bis(carboxymethyl)-10-[2-[4-[3-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]benzo[h]quinolin-6-yl]oxypropyl]piperazin-1-yl]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
Molecular FormulaC44H56F2N10O10
Molecular Weight923.0
XLogP-5.6
Topological Polar Surface Area244
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count19
Rotatable Bond Count16
Heavy Atom Count66
Formal Charge0
Complexity1720
SMILES
C1CN(CCN1CCCOC2=CC3=C(C=CN=C3C4=CC=CC=C42)C(=O)NCC(=O)N5CC(C[C@H]5C#N)(F)F)C(=O)CN6CCN(CCN(CCN(CC6)CC(=O)O)CC(=O)O)CC(=O)O
InChI
InChI=1S/C44H56F2N10O10/c45-44(46)23-31(24-47)56(30-44)37(57)25-49-43(65)34-6-7-48-42-33-5-2-1-4-32(33)36(22-35(34)42)66-21-3-8-50-17-19-55(20-18-50)38(58)26-51-9-11-52(27-39(59)60)13-15-54(29-41(63)64)16-14-53(12-10-51)28-40(61)62/h1-2,4-7,22,31H,3,8-21,23,25-30H2,(H,49,65)(H,59,60)(H,61,62)(H,63,64)/t31-/m0/s1
InChIKey
UDCRRMJKZKUNDG-HKBQPEDESA-N
Chemical Structure
2D Structure
2D structure of 2-[4,7-bis(carboxymethyl)-10-[2-[4-[3-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]benzo[h]quinolin-6-yl]oxypropyl]piperazin-1-yl]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CAS: 2952588-12-2
CID: 168983885
Formula: C44H56F2N10O10
MW: 923.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight923.0
XLogP3-5.6
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count19
Rotatable Bond Count16
Exact Mass922.41489435
Monoisotopic Mass922.41489435
Topological Polar Surface Area244 Ų
Heavy Atom Count66
Formal Charge0
Complexity1720
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
HY-161262SB03178

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