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CAS 3091132-73-6 rel-6-(5-Cyano-1H-pyrrolo[2,3-b]pyridin-1-yl)-N-((1r,4r)-4-(9-(2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-5-yl)-3,9-diazaspiro[5.5]undecane-3-carbonyl)cyclohexyl)-4-(isopropylamino)nicotinamide molecular structure lightbox
CAS RN: 3091132-73-6

rel-6-(5-Cyano-1H-pyrrolo[2,3-b]pyridin-1-yl)-N-((1r,4r)-4-(9-(2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-5-yl)-3,9-diazaspiro[5.5]undecane-3-carbonyl)cyclohexyl)-4-(isopropylamino)nicotinamide

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3091132-73-6 / 6-(5-cyanopyrrolo[2,3-b]pyridin-1-yl)-N-[4-[9-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]cyclohexyl]-4-(propan-2-ylamino)pyridine-3-carboxamide

FIP22 | EX-A16345

Standard CAS: 3091132-73-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
3091132-73-6
Multi CAS
No
Molecular Formula
C46H50N10O6
Molecular Weight
839.000000
Exact Mass
838.391479
SMILES
CC(C)NC1=CC(=NC=C1C(=O)NC2CCC(CC2)C(=O)N3CCC4(CCN(CC4)C5=CC6=C(C=C5)C(=O)N(C6=O)C7CCC(=O)NC7=O)CC3)N8C=CC9=CC(=CN=C98)C#N
InChI
InChI=1S/C46H50N10O6/c1-27(2)50-36-23-38(55-16-11-30-21-28(24-47)25-49-40(30)55)48-26-35(36)41(58)51-31-5-3-29(4-6-31)43(60)54-19-14-46(15-20-54)12-17-53(18-13-46)32-7-8-33-34(22-32)45(62)56(44(33)61)37-9-10-39(57)52-42(37)59/h7-8,11,16,21-23,25-27,29,31,37H,3-6,9-10,12-15,17-20H2,1-2H3,(H,48,50)(H,51,58)(H,52,57,59)
InChIKey
LTFUYINMGGXDEH-UHFFFAOYSA-N
Synonyms
FIP22 EX-A16345

Computed Properties

Structural Parameters

Heavy atom count
62
Aromatic heavy atom count
21
Fraction Csp3
0.46
Rotatable bonds
8
H-bond acceptors
12
H-bond donors
3
Molar refractivity
228.36
TPSA
202.73

LogP / Solubility

WLOGP
4.71
MLOGP
4.22
XLogP3
4.4
Consensus LogP
4.44
Log S (ESOL)
-7.73
Class (ESOL)
Insoluble
Log S (Ali)
-9.84
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.98
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.49

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8.5

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