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CAS 1135237-88-5 Exherin (trifluoroacetate) molecular structure lightbox
CAS RN: 1135237-88-5

Exherin (trifluoroacetate)

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  • Product code: starshine_CAS1135237-88-5
  • Purity/Analytical Methods: >99.0%
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1135237-88-5 / (4R,7S,10S,13S,16R)-16-acetamido-13-(1H-imidazol-5-ylmethyl)-10-methyl-6,9,12,15-tetraoxo-7-propan-2-yl-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxamide;2,2,2-trifluoroacetic acid

ADH-1 trifluroacetate | ADH-1 Peptide trifluroacetate | UNII-4OJ57R316O

Standard CAS: 1135237-88-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1135237-88-5
Multi CAS
Yes
Molecular Formula
C24H35F3N8O8S2
Molecular Weight
684.700000
Exact Mass
684.197137
SMILES
C[C@H]1C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N1)CC2=CN=CN2)NC(=O)C)C(=O)N)C(C)C.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C22H34N8O6S2.C2HF3O2/c1-10(2)17-22(36)29-15(18(23)32)7-37-38-8-16(27-12(4)31)21(35)28-14(5-13-6-24-9-25-13)20(34)26-11(3)19(33)30-17;3-2(4,5)1(6)7/h6,9-11,14-17H,5,7-8H2,1-4H3,(H2,23,32)(H,24,25)(H,26,34)(H,27,31)(H,28,35)(H,29,36)(H,30,33);(H,6,7)/t11-,14-,15-,16-,17-;/m0./s1
InChIKey
RMLOJFSXNMROLS-BMLUHVGESA-N
Synonyms
ADH-1 trifluroacetate ADH-1 Peptide trifluroacetate UNII-4OJ57R316O 4OJ57R316O DTXSID10150444

Computed Properties

Structural Parameters

Heavy atom count
45
Aromatic heavy atom count
5
Fraction Csp3
0.58
Rotatable bonds
5
H-bond acceptors
10
H-bond donors
8
Molar refractivity
155.93
TPSA
254.57

LogP / Solubility

WLOGP
-1.41
MLOGP
-1.19
XLogP3
-1.41
Consensus LogP
-1.34
Log S (ESOL)
-2.95
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.15
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-3.54
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-7.9

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
8

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