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(+) -SHIN1

CAT: 0931-T12898-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T12898-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2443966-90-1
Target
Others
Related Pathways
Others
Bioactivity
(+) -SHIN1 ((+) -RZ-2994) is the active (+) enantiomer of SHIN1, which inhibits human serine hydroxymethyltransferase 1 and 2 (SHMT1/2) .
Smiles
CC(C)[C@]1(c2c(C)n[nH]c2OC(N)=C1C#N)c1cc(CO)cc(c1)-c1ccccc1
Molecular Formula
C24H24N4O2
Molecular Weight
400.47
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

CID 134335071
CAS Number2443966-90-1
PubChem CID134335071
IUPAC Name(4S)-6-amino-4-[3-(hydroxymethyl)-5-phenylphenyl]-3-methyl-4-propan-2-yl-2H-pyrano[2,3-c]pyrazole-5-carbonitrile
Molecular FormulaC24H24N4O2
Molecular Weight400.5
XLogP4.4
Topological Polar Surface Area108
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Heavy Atom Count30
Formal Charge0
Complexity707
SMILES
CC1=C2C(=NN1)OC(=C([C@@]2(C3=CC(=CC(=C3)C4=CC=CC=C4)CO)C(C)C)C#N)N
InChI
InChI=1S/C24H24N4O2/c1-14(2)24(20(12-25)22(26)30-23-21(24)15(3)27-28-23)19-10-16(13-29)9-18(11-19)17-7-5-4-6-8-17/h4-11,14,29H,13,26H2,1-3H3,(H,27,28)/t24-/m0/s1
InChIKey
VVVOFJZXKJKHTD-DEOSSOPVSA-N
Chemical Structure
2D Structure
2D structure of CID 134335071
CAS: 2443966-90-1
CID: 134335071
Formula: C24H24N4O2
MW: 400.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight400.5
XLogP34.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass400.18992602
Monoisotopic Mass400.18992602
Topological Polar Surface Area108 Ų
Heavy Atom Count30
Formal Charge0
Complexity707
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

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