CAS RN: 2351218-88-5
dMCL1-2
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5 package records5 with current stock1 grade group
- Product code: starshine_CAS2351218-88-5
- Purity/Analytical Methods: >99.0%
2351218-88-5 / 7-[5-[[4-[4-(dimethylsulfamoyl)piperazin-1-yl]phenoxy]methyl]-1,3-dimethylpyrazol-4-yl]-1-[2-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]piperazin-1-yl]ethyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid
Basic Information
CAS
2351218-88-5
Multi CAS
No
Molecular Formula
C61H66N10O12S
Molecular Weight
1163.300000
Exact Mass
1162.458239
SMILES
CC1=NN(C(=C1C2=CC=CC3=C2N(C(=C3CCCOC4=CC=CC5=CC=CC=C54)C(=O)O)CCN6CCN(CC6)C(=O)COC7=CC=CC8=C7C(=O)N(C8=O)C9CCC(=O)NC9=O)COC1=CC=C(C=C1)N1CCN(CC1)S(=O)(=O)N(C)C)C
InChI
InChI=1S/C61H66N10O12S/c1-39-54(49(65(4)63-39)37-82-42-22-20-41(21-23-42)67-31-33-69(34-32-67)84(79,80)64(2)3)46-15-8-14-44-45(17-10-36-81-50-18-7-12-40-11-5-6-13-43(40)50)57(61(77)78)70(56(44)46)35-28-66-26-29-68(30-27-66)53(73)38-83-51-19-9-16-47-55(51)60(76)71(59(47)75)48-24-25-52(72)62-58(48)74/h5-9,11-16,18-23,48H,10,17,24-38H2,1-4H3,(H,77,78)(H,62,72,74)
InChIKey
VPWUIQNEJHXPSK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
84
Aromatic heavy atom count
36
Fraction Csp3
0.36
Rotatable bonds
20
H-bond acceptors
16
H-bond donors
2
Molar refractivity
312.4
TPSA
238.7
LogP / Solubility
WLOGP
5.35
MLOGP
4.82
XLogP3
3.2
Consensus LogP
4.46
Log S (ESOL)
-9.42
Class (ESOL)
Insoluble
Log S (Ali)
-12.96
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.06
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-6.02
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8.5
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