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CAS 1126721-82-1 SUNITINIB-D10 molecular structure lightbox
CAS RN: 1126721-82-1

SUNITINIB-D10

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  • Product code: starshine_CAS1126721-82-1
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1126721-82-1 / N-[2-[bis(1,1,2,2,2-pentadeuterioethyl)amino]ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide

N-[2-[bis(1,1,2,2,2-pentadeuterioethyl)amino]ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide | N-(2-(bis(1,1,2,2,2-pentadeuterioethyl)amino)ethyl)-5-((Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl)-2,4-dimethyl-1H-pyrrole-3-carboxamide | RefChem:824812

Standard CAS: 1126721-82-1 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1126721-82-1
Multi CAS
Yes
Molecular Formula
C22H27FN4O2
Molecular Weight
408.500000
Exact Mass
408.274572
SMILES
[2H]C([2H])([2H])C([2H])([2H])N(CCNC(=O)C1=C(NC(=C1C)/C=C\2/C3=C(C=CC(=C3)F)NC2=O)C)C([2H])([2H])C([2H])([2H])[2H]
InChI
InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-/i1D3,2D3,5D2,6D2
InChIKey
WINHZLLDWRZWRT-BLSNYXODSA-N
Synonyms
N-[2-[bis(1,1,2,2,2-pentadeuterioethyl)amino]ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide N-(2-(bis(1,1,2,2,2-pentadeuterioethyl)amino)ethyl)-5-((Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl)-2,4-dimethyl-1H-pyrrole-3-carboxamide RefChem:824812 874-724-8 Sunitinib-d10

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
11
Fraction Csp3
0.36
Rotatable bonds
7
H-bond acceptors
3
H-bond donors
3
Molar refractivity
113.29
TPSA
77.23

LogP / Solubility

WLOGP
3.33
MLOGP
2.96
XLogP3
2.6
Consensus LogP
2.96
Log S (ESOL)
-4.23
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.24
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.86
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.78

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Health Hazard
Signal
Danger
GHS Hazard Statements
H360 (100%): May damage fertility or the unborn child [Danger Reproductive toxicity] H372 (100%): Causes damage to organs through prolonged or repeated exposure [Danger Specific target organ toxicity, repeated exposure]
Precautionary Statement Codes
P203, P260, P264, P270, P280, P318, P319, P405, and P501

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