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CAS 1351169-27-1 PROTAC RAR Degrader-1 molecular structure lightbox
CAS RN: 1351169-27-1

PROTAC RAR Degrader-1

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  • Product code: starshine_CAS1351169-27-1
  • Purity/Analytical Methods: >99.0%
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1351169-27-1 / 2-[3-[[2-[2-[2-[2-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]-4-[(E)-3-(3,5-ditert-butylphenyl)-3-oxoprop-1-enyl]benzoic acid

Standard CAS: 1351169-27-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1351169-27-1
Multi CAS
No
Molecular Formula
C51H72N4O11
Molecular Weight
917.100000
Exact Mass
916.519759
SMILES
CC(C)C[C@@H](C(=O)NCCOCCOCCOCC(=O)NCCCOC1=C(C=CC(=C1)/C=C/C(=O)C2=CC(=CC(=C2)C(C)(C)C)C(C)(C)C)C(=O)O)NC(=O)[C@H]([C@@H](CC3=CC=CC=C3)N)O
InChI
InChI=1S/C51H72N4O11/c1-34(2)27-42(55-48(60)46(58)41(52)28-35-13-10-9-11-14-35)47(59)54-20-22-63-23-24-64-25-26-65-33-45(57)53-19-12-21-66-44-29-36(15-17-40(44)49(61)62)16-18-43(56)37-30-38(50(3,4)5)32-39(31-37)51(6,7)8/h9-11,13-18,29-32,34,41-42,46,58H,12,19-28,33,52H2,1-8H3,(H,53,57)(H,54,59)(H,55,60)(H,61,62)/b18-16+/t41-,42+,46+/m1/s1
InChIKey
ZAOSGDCLGNWLSI-ACALULJJSA-N

Computed Properties

Structural Parameters

Heavy atom count
66
Aromatic heavy atom count
18
Fraction Csp3
0.51
Rotatable bonds
28
H-bond acceptors
11
H-bond donors
6
Molar refractivity
254.71
TPSA
224.84

LogP / Solubility

WLOGP
5.39
MLOGP
4.83
XLogP3
4.4
Consensus LogP
4.87
Log S (ESOL)
-7.28
Class (ESOL)
Insoluble
Log S (Ali)
-10.97
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.45
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
5.5

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