CAS RN: 2093386-22-0
PROTAC 11
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS2093386-22-0
- Purity/Analytical Methods: >99.0%
2093386-22-0 / 4-[(3-cyclopropyl-1-ethylpyrazol-5-yl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]-6-methoxy-9H-pyrimido[4,5-b]indole-2-carboxamide
Basic Information
CAS
2093386-22-0
Multi CAS
No
Molecular Formula
C44H45N11O9
Molecular Weight
871.900000
Exact Mass
871.340172
SMILES
CCN1C(=CC(=N1)C2CC2)NC3=NC(=NC4=C3C5=CC(=C(C=C5N4)C6=C(ON=C6C)C)OC)C(=O)NCCCCNC(=O)COC7=CC=CC8=C7C(=O)N(C8=O)C9CCC(=O)NC9=O
InChI
InChI=1S/C44H45N11O9/c1-5-54-32(19-27(52-54)23-11-12-23)48-39-37-25-18-31(62-4)26(35-21(2)53-64-22(35)3)17-28(25)47-38(37)50-40(51-39)42(59)46-16-7-6-15-45-34(57)20-63-30-10-8-9-24-36(30)44(61)55(43(24)60)29-13-14-33(56)49-41(29)58/h8-10,17-19,23,29H,5-7,11-16,20H2,1-4H3,(H,45,57)(H,46,59)(H,49,56,58)(H2,47,48,50,51)
InChIKey
TXLUZGFDBDQACL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
64
Aromatic heavy atom count
29
Fraction Csp3
0.36
Rotatable bonds
16
H-bond acceptors
15
H-bond donors
5
Molar refractivity
229.26
TPSA
257.66
LogP / Solubility
WLOGP
4.34
MLOGP
3.9
XLogP3
3.8
Consensus LogP
4.01
Log S (ESOL)
-7.26
Class (ESOL)
Insoluble
Log S (Ali)
-9.84
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.85
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)
-4.96
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
7.5
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