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TPC-144

CAT: 0013-GTR19196295-03Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19196295-03Size:100 mg
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Description
TPC-144 is a potent, selective, and reversible LSD1 inhibitor. It demonstrates antitumor efficacy in both in vitro assays and in vivo xenograft models using human acute myeloid leukemia (AML) and small cell lung cancer (SCLC) cell lines.
CAS Number
2098621-17-9
Smiles
C (=O) (C1=CC (=C (C=C1) C2=C (F) C=C (CC (C) (C) O) C=C2) C3=CC (F) =C (C#N) C=C3) N4[C@@]5 (CC[C@]4 (C[C@@H] (N) C5) [H]) [H]
Molecular Formula
C31H31F2N3O2
Molecular Weight
515.59
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

4-[5-[(1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]-2-fluorobenzonitrile
CAS Number2098621-17-9
PubChem CID135339418
IUPAC Name4-[5-[(1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]-2-fluorobenzonitrile
Molecular FormulaC31H31F2N3O2
Molecular Weight515.6
XLogP5
Topological Polar Surface Area90.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count38
Formal Charge0
Complexity891
SMILES
CC(C)(CC1=CC(=C(C=C1)C2=C(C=C(C=C2)C(=O)N3[C@@H]4CC[C@H]3CC(C4)N)C5=CC(=C(C=C5)C#N)F)F)O
InChI
InChI=1S/C31H31F2N3O2/c1-31(2,38)16-18-3-9-26(29(33)11-18)25-10-6-20(12-27(25)19-4-5-21(17-34)28(32)13-19)30(37)36-23-7-8-24(36)15-22(35)14-23/h3-6,9-13,22-24,38H,7-8,14-16,35H2,1-2H3/t22?,23-,24+
InChIKey
NPMWAUQVRAYSDP-CWAQXLGLSA-N
Chemical Structure
2D Structure
2D structure of 4-[5-[(1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]-2-fluorobenzonitrile
CAS: 2098621-17-9
CID: 135339418
Formula: C31H31F2N3O2
MW: 515.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight515.6
XLogP35
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass515.23843356
Monoisotopic Mass515.23843356
Topological Polar Surface Area90.4 Ų
Heavy Atom Count38
Formal Charge0
Complexity891
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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