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CAS 1201438-56-3 IPI 145 molecular structure lightbox
CAS RN: 1201438-56-3

IPI 145

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  • Product code: starshine_CAS1201438-56-3
  • Purity/Analytical Methods: >99.0%
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1201438-56-3 / 8-chloro-2-phenyl-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one

Duvelisib | IPI-145 | INK-1197

Standard CAS: 1201438-56-3 Multi CAS: Yes
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
1201438-56-3
Multi CAS
Yes
Molecular Formula
C22H17ClN6O
Molecular Weight
416.900000
Exact Mass
416.115237
SMILES
C[C@@H](C1=CC2=C(C(=CC=C2)Cl)C(=O)N1C3=CC=CC=C3)NC4=NC=NC5=C4NC=N5
InChI
InChI=1S/C22H17ClN6O/c1-13(28-21-19-20(25-11-24-19)26-12-27-21)17-10-14-6-5-9-16(23)18(14)22(30)29(17)15-7-3-2-4-8-15/h2-13H,1H3,(H2,24,25,26,27,28)/t13-/m0/s1
InChIKey
SJVQHLPISAIATJ-ZDUSSCGKSA-N
Synonyms
Duvelisib IPI-145 INK-1197 (S)-3-(1-((9H-Purin-6-yl)amino)ethyl)-8-chloro-2-phenylisoquinolin-1(2H)-one IPI 145

Physical Properties

Melting Point
>190 ºC

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
25
Fraction Csp3
0.09
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
2
Molar refractivity
118.28
TPSA
88.49

LogP / Solubility

WLOGP
4.48
MLOGP
3.97
XLogP3
4.1
Consensus LogP
4.18
Log S (ESOL)
-5.6
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.22
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.57
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.08

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

Safety & Transport

Pictogram(s)
Health Hazard
Signal
Danger
GHS Hazard Statements
H360 (100%): May damage fertility or the unborn child [Danger Reproductive toxicity]
Precautionary Statement Codes
P203, P280, P318, P405, and P501

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