CAS RN: 1848959-11-4
TAS4464 hydrochloride
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS1848959-11-4
- Purity/Analytical Methods: >99.0%
1848959-11-4 / 4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(sulfamoylamino)methyl]oxolan-2-yl]-5-[2-(2-ethoxy-6-fluorophenyl)ethynyl]pyrrolo[2,3-d]pyrimidine;hydrochloride
Basic Information
CAS
1848959-11-4
Multi CAS
No
Molecular Formula
C21H24ClFN6O6S
Molecular Weight
543.000000
Exact Mass
542.115060
SMILES
CCOC1=C(C(=CC=C1)F)C#CC2=CN(C3=NC=NC(=C23)N)[C@H]4[C@@H]([C@@H]([C@H](O4)CNS(=O)(=O)N)O)O.Cl
InChI
InChI=1S/C21H23FN6O6S.ClH/c1-2-33-14-5-3-4-13(22)12(14)7-6-11-9-28(20-16(11)19(23)25-10-26-20)21-18(30)17(29)15(34-21)8-27-35(24,31)32;/h3-5,9-10,15,17-18,21,27,29-30H,2,8H2,1H3,(H2,23,25,26)(H2,24,31,32);1H/t15-,17-,18-,21-;/m1./s1
InChIKey
CDCFJYCKNAWPTL-WVAMHNCPSA-N
Computed Properties
Structural Parameters
Heavy atom count
36
Aromatic heavy atom count
15
Fraction Csp3
0.33
Rotatable bonds
6
H-bond acceptors
10
H-bond donors
5
Molar refractivity
129.77
TPSA
187.84
LogP / Solubility
WLOGP
-0.21
MLOGP
-0.15
XLogP3
-0.21
Consensus LogP
-0.19
Log S (ESOL)
-2.98
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.86
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.73
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.18
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5
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