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CAS 1883863-52-2 dBET57 molecular structure lightbox
CAS RN: 1883863-52-2

dBET57

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  • Product code: starshine_CAS1883863-52-2
  • Purity/Analytical Methods: >99.0%
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1883863-52-2 / 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]acetamide

Standard CAS: 1883863-52-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1883863-52-2
Multi CAS
No
Molecular Formula
C34H31ClN8O5S
Molecular Weight
699.200000
Exact Mass
698.182665
SMILES
CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)NCCNC4=CC=CC5=C4C(=O)N(C5=O)C6CCC(=O)NC6=O)C7=CC=C(C=C7)Cl)C
InChI
InChI=1S/C34H31ClN8O5S/c1-16-17(2)49-34-27(16)29(19-7-9-20(35)10-8-19)38-23(30-41-40-18(3)42(30)34)15-26(45)37-14-13-36-22-6-4-5-21-28(22)33(48)43(32(21)47)24-11-12-25(44)39-31(24)46/h4-10,23-24,36H,11-15H2,1-3H3,(H,37,45)(H,39,44,46)/t23-,24?/m0/s1
InChIKey
CZRLOIDJCMKJHE-UXMRNZNESA-N

Computed Properties

Structural Parameters

Heavy atom count
49
Aromatic heavy atom count
22
Fraction Csp3
0.29
Rotatable bonds
8
H-bond acceptors
11
H-bond donors
3
Molar refractivity
182.51
TPSA
167.75

LogP / Solubility

WLOGP
3.82
MLOGP
3.42
XLogP3
3.7
Consensus LogP
3.65
Log S (ESOL)
-6.39
Class (ESOL)
Insoluble
Log S (Ali)
-8.05
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.33
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)
-4.27

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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