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CAS 120166-69-0 DIACYLGLYCEROL KINASE INHIBITOR II molecular structure lightbox
CAS RN: 120166-69-0

DIACYLGLYCEROL KINASE INHIBITOR II

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  • Product code: starshine_CAS120166-69-0
  • Purity/Analytical Methods: >99.0%
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120166-69-0 / 3-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-2-sulfanylidene-1H-quinazolin-4-one

diacylglycerol kinase inhibitor ii | R 59949 | R-59949

Standard CAS: 120166-69-0 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
120166-69-0
Multi CAS
Yes
Molecular Formula
C28H25F2N3OS
Molecular Weight
489.600000
Exact Mass
489.168640
SMILES
C1CN(CCC1=C(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F)CCN4C(=O)C5=CC=CC=C5NC4=S
InChI
InChI=1S/C28H25F2N3OS/c29-22-9-5-19(6-10-22)26(20-7-11-23(30)12-8-20)21-13-15-32(16-14-21)17-18-33-27(34)24-3-1-2-4-25(24)31-28(33)35/h1-12H,13-18H2,(H,31,35)
InChIKey
ZCNBZFRECRPCKU-UHFFFAOYSA-N
Synonyms
diacylglycerol kinase inhibitor ii R 59949 R-59949 R 59 949 DTXSID70152707

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
22
Fraction Csp3
0.21
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
1
Molar refractivity
137.89
TPSA
41.03

LogP / Solubility

WLOGP
5.94
MLOGP
5.26
XLogP3
5.6
Consensus LogP
5.6
Log S (ESOL)
-6.75
Class (ESOL)
Insoluble
Log S (Ali)
-7.86
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.37
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.49

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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