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CAS 2306388-84-9 PROTAC ERRα Degrader-1 molecular structure lightbox
CAS RN: 2306388-84-9

PROTAC ERRα Degrader-1

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250601 1mg / 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS2306388-84-9
  • Purity/Analytical Methods: >99.0%
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2306388-84-9 / (E)-N-[2-[[2-[4-[(4R,5S)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]-2-oxopiperazin-1-yl]acetyl]amino]ethyl]-3-[4-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-3-methoxyphenyl]-2-cyanoprop-2-enamide

Standard CAS: 2306388-84-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2306388-84-9
Multi CAS
No
Molecular Formula
C54H49Cl2F6N7O8
Molecular Weight
1108.900000
Exact Mass
1107.292386
SMILES
CC(C)OC1=C(C=CC(=C1)OC)C2=N[C@@H]([C@@H](N2C(=O)N3CCN(C(=O)C3)CC(=O)NCCNC(=O)/C(=C/C4=CC(=C(C=C4)OCC5=C(C=C(C=C5)C(F)(F)F)C(F)(F)F)OC)/C#N)C6=CC=C(C=C6)Cl)C7=CC=C(C=C7)Cl
InChI
InChI=1S/C54H49Cl2F6N7O8/c1-31(2)77-44-26-40(74-3)16-17-41(44)50-66-48(33-7-12-38(55)13-8-33)49(34-9-14-39(56)15-10-34)69(50)52(73)68-22-21-67(47(71)29-68)28-46(70)64-19-20-65-51(72)36(27-63)23-32-5-18-43(45(24-32)75-4)76-30-35-6-11-37(53(57,58)59)25-42(35)54(60,61)62/h5-18,23-26,31,48-49H,19-22,28-30H2,1-4H3,(H,64,70)(H,65,72)/b36-23+/t48-,49+/m1/s1
InChIKey
ZVQCWVLBPYOZNC-XNCCLBLBSA-N

Computed Properties

Structural Parameters

Heavy atom count
77
Aromatic heavy atom count
30
Fraction Csp3
0.3
Rotatable bonds
17
H-bond acceptors
10
H-bond donors
2
Molar refractivity
272.45
TPSA
175.13

LogP / Solubility

WLOGP
10.06
MLOGP
8.96
XLogP3
9.3
Consensus LogP
9.44
Log S (ESOL)
-12.22
Class (ESOL)
Insoluble
Log S (Ali)
-15.92
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-17.26
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)
-2.34

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

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