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ALK-IN-27

CAT: 0607-BA8795-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0607-BA8795-10Size:10 mg
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CAS Number
2739866-40-9
Form
A solid
Molecular Formula
C23H22ClFN6O
Molecular Weight
452.91
Shipping Conditions
Blue ice
Storage Conditions
-20°C.

Chemical Information

Neladalkib

Neladalkib is a small molecule drug. The usage of the INN stem '-alkib' in the name indicates that Neladalkib is a ALK (anaplastic lymphoma kinase) inhibitor. Neladalkib is under investigation in clinical trial NCT06765109 (Neladalkib (NVL-655) for TKI-naive Patients With Advanced ALK-Positive NSCLC). Neladalkib has a monoisotopic molecular weight of 452.15 Da.

CAS Number2739866-40-9
PubChem CID164718816
IUPAC Name(19R)-5-chloro-3-ethyl-16-fluoro-10,19-dimethyl-20-oxa-3,4,10,11,23-pentazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8,11,13(18),14,16,21,23-decaen-22-amine
Molecular FormulaC23H22ClFN6O
Molecular Weight452.9
XLogP3.7
Topological Polar Surface Area83.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count1
Heavy Atom Count32
Formal Charge0
Complexity662
SMILES
CCN1C2=C(CC3=CN(N=C3C4=C(C=C(C=C4)F)[C@H](OC5=C(N=CC2=C5)N)C)C)C(=N1)Cl
InChI
InChI=1S/C23H22ClFN6O/c1-4-31-21-13-8-19(23(26)27-10-13)32-12(2)17-9-15(25)5-6-16(17)20-14(11-30(3)28-20)7-18(21)22(24)29-31/h5-6,8-12H,4,7H2,1-3H3,(H2,26,27)/t12-/m1/s1
InChIKey
FWZSCAQEBTVTOM-GFCCVEGCSA-N
Chemical Structure
2D Structure
2D structure of Neladalkib
CAS: 2739866-40-9
CID: 164718816
Formula: C23H22ClFN6O
MW: 452.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight452.9
XLogP33.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count1
Exact Mass452.1527652
Monoisotopic Mass452.1527652
Topological Polar Surface Area83.8 Ų
Heavy Atom Count32
Formal Charge0
Complexity662
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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