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CAS 263011-13-8 bradyzide（TFA） molecular structure lightbox
CAS RN: 263011-13-8

bradyzide（TFA）

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263011-13-8 / (2S)-1-[4-[2-(benzhydrylcarbamothioyl)hydrazinyl]-3-nitrophenyl]sulfonyl-N-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]pyrrolidine-2-carboxamide

Bradyzide | (2S)-N-(2-(2-dimethylaminoethyl-methylamino)ethyl)-1-(4-(2-(di(phenyl)methylcarbamothioyl)hydrazinyl)-3-nitrophenyl)sulfonylpyrrolidine-2-carboxamide | (2S)-N-[2-(2-dimethylaminoethyl-methylamino)ethyl]-1-[4-[2-[di(phenyl)methylcarbamothioyl]hydrazinyl]-3-nitrophenyl]sulfonylpyrrolidine-2-carboxamide

Standard CAS: 263011-13-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
263011-13-8
Multi CAS
Yes
Molecular Formula
C32H42N8O5S2
Molecular Weight
682.900000
Exact Mass
682.271959
SMILES
CN(C)CCN(C)CCNC(=O)C1CCCN1S(=O)(=O)C2=CC(=C(C=C2)NNC(=S)NC(C3=CC=CC=C3)C4=CC=CC=C4)[N+](=O)[O-]
InChI
InChI=1S/C32H42N8O5S2/c1-37(2)21-22-38(3)20-18-33-31(41)28-15-10-19-39(28)47(44,45)26-16-17-27(29(23-26)40(42)43)35-36-32(46)34-30(24-11-6-4-7-12-24)25-13-8-5-9-14-25/h4-9,11-14,16-17,23,28,30,35H,10,15,18-22H2,1-3H3,(H,33,41)(H2,34,36,46)/t28-/m0/s1
InChIKey
ZIBIVIRBYMBEHZ-NDEPHWFRSA-N
Synonyms
Bradyzide (2S)-N-(2-(2-dimethylaminoethyl-methylamino)ethyl)-1-(4-(2-(di(phenyl)methylcarbamothioyl)hydrazinyl)-3-nitrophenyl)sulfonylpyrrolidine-2-carboxamide (2S)-N-[2-(2-dimethylaminoethyl-methylamino)ethyl]-1-[4-[2-[di(phenyl)methylcarbamothioyl]hydrazinyl]-3-nitrophenyl]sulfonylpyrrolidine-2-carboxamide RefChem:121223 1-(4-(4-benzhydrylthiosemicarbazido)-3-nitrobenzenesulfonyl)pyrrolidine-2-carboxylic acid

Computed Properties

Structural Parameters

Heavy atom count
47
Aromatic heavy atom count
18
Fraction Csp3
0.38
Rotatable bonds
15
H-bond acceptors
9
H-bond donors
4
Molar refractivity
186.29
TPSA
152.19

LogP / Solubility

WLOGP
2.94
MLOGP
2.64
XLogP3
4.5
Consensus LogP
3.36
Log S (ESOL)
-5.22
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.28
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.34
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)
-4.8

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

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