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ATX inhibitor 15

CAT: 0013-GTR19186921-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19186921-01Size:25 mg
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Description
ATX inhibitor 15
CAS Number
2484811-52-9
Field of Research
Metabolism Research, Pharmacology & Drug Discovery
Smiles
N (C (NCC1=CC (Cl) =C (OC) C=C1) =O) C=2C=3C (N (CC) C2) =CC=C (C3) C4=NC (CN (CCO) CCO) =CS4
Molecular Formula
C27H32ClN5O4S
Molecular Weight
558.09
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

1-[5-[4-[[Bis(2-hydroxyethyl)amino]methyl]-1,3-thiazol-2-yl]-1-ethylindol-3-yl]-3-[(3-chloro-4-methoxyphenyl)methyl]urea
CAS Number2484811-52-9
PubChem CID152203093
IUPAC Name1-[5-[4-[[bis(2-hydroxyethyl)amino]methyl]-1,3-thiazol-2-yl]-1-ethylindol-3-yl]-3-[(3-chloro-4-methoxyphenyl)methyl]urea
Molecular FormulaC27H32ClN5O4S
Molecular Weight558.1
XLogP2.6
Topological Polar Surface Area140
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count12
Heavy Atom Count38
Formal Charge0
Complexity736
SMILES
CCN1C=C(C2=C1C=CC(=C2)C3=NC(=CS3)CN(CCO)CCO)NC(=O)NCC4=CC(=C(C=C4)OC)Cl
InChI
InChI=1S/C27H32ClN5O4S/c1-3-33-16-23(31-27(36)29-14-18-4-7-25(37-2)22(28)12-18)21-13-19(5-6-24(21)33)26-30-20(17-38-26)15-32(8-10-34)9-11-35/h4-7,12-13,16-17,34-35H,3,8-11,14-15H2,1-2H3,(H2,29,31,36)
InChIKey
VVRQIPXYZCQXAH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-[5-[4-[[Bis(2-hydroxyethyl)amino]methyl]-1,3-thiazol-2-yl]-1-ethylindol-3-yl]-3-[(3-chloro-4-methoxyphenyl)methyl]urea
CAS: 2484811-52-9
CID: 152203093
Formula: C27H32ClN5O4S
MW: 558.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight558.1
XLogP32.6
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count12
Exact Mass557.1863534
Monoisotopic Mass557.1863534
Topological Polar Surface Area140 Ų
Heavy Atom Count38
Formal Charge0
Complexity736
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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