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L-MobileTrex

CAT: 0926-BM184172-01Size: 0.25 gDry Ice: NoHazardous: No
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CAT#:0926-BM184172-01Size:0.25 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
227016-66-2
Synonyms
CH 4051
Smiles
NC=1C2=C (C=CC (CCC3=CC=C (C (N[C@@H] (CC (C (O) =O) =C) C (O) =O) =O) C=C3) =C2) N=C (N) N1
Molecular Formula
C23H23N5O5
Molecular Weight
449.46 g/mol
Controlled
No

Chemical Information

ch-1504 l-isomer

CH-1504 L-isomer is under investigation in clinical trial NCT01116141 (A Study of CH-4051 in Patients With Rheumatoid Arthritis (RA)).

CAS Number227016-66-2
PubChem CID11532464
IUPAC Name(2S)-2-[[4-[2-(2,4-diaminoquinazolin-6-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioic acid
Molecular FormulaC23H23N5O5
Molecular Weight449.5
XLogP2.4
Topological Polar Surface Area182
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count9
Heavy Atom Count33
Formal Charge0
Complexity739
SMILES
C=C(C[C@@H](C(=O)O)NC(=O)C1=CC=C(C=C1)CCC2=CC3=C(C=C2)N=C(N=C3N)N)C(=O)O
InChI
InChI=1S/C23H23N5O5/c1-12(21(30)31)10-18(22(32)33)26-20(29)15-7-4-13(5-8-15)2-3-14-6-9-17-16(11-14)19(24)28-23(25)27-17/h4-9,11,18H,1-3,10H2,(H,26,29)(H,30,31)(H,32,33)(H4,24,25,27,28)/t18-/m0/s1
InChIKey
NAWXUBYGYWOOIX-SFHVURJKSA-N
Chemical Structure
2D Structure
2D structure of ch-1504 l-isomer
CAS: 227016-66-2
CID: 11532464
Formula: C23H23N5O5
MW: 449.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight449.5
XLogP32.4
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count9
Exact Mass449.16991885
Monoisotopic Mass449.16991885
Topological Polar Surface Area182 Ų
Heavy Atom Count33
Formal Charge0
Complexity739
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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