CAS RN: 2064292-12-0
A1874
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10 package records9 with current stock2 grade groups
- Product code: starshine_CAS2064292-12-0
- Purity/Analytical Methods: >99.0%
2064292-12-0 / (2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-N-[4-[2-[2-[2-[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]acetyl]amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-methoxyphenyl]-4-cyano-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxamide
Basic Information
CAS
2064292-12-0
Multi CAS
No
Molecular Formula
C58H62Cl3F2N9O7S
Molecular Weight
1173.600000
Exact Mass
1171.352656
SMILES
CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)NCCOCCOCCOCCNC(=O)C4=CC(=C(C=C4)NC(=O)[C@H]5[C@@H]([C@@]([C@@H](N5)CC(C)(C)C)(C#N)C6=C(C=C(C=C6)Cl)F)C7=C(C(=CC=C7)Cl)F)OC)C8=CC=C(C=C8)Cl)C
InChI
InChI=1S/C58H62Cl3F2N9O7S/c1-32-33(2)80-56-48(32)51(35-11-14-37(59)15-12-35)67-44(53-71-70-34(3)72(53)56)29-47(73)65-19-21-77-23-25-79-26-24-78-22-20-66-54(74)36-13-18-43(45(27-36)76-7)68-55(75)52-49(39-9-8-10-41(61)50(39)63)58(31-64,46(69-52)30-57(4,5)6)40-17-16-38(60)28-42(40)62/h8-18,27-28,44,46,49,52,69H,19-26,29-30H2,1-7H3,(H,65,73)(H,66,74)(H,68,75)/t44-,46-,49-,52+,58-/m0/s1
InChIKey
IPNTVOAQOGRLQB-JJMBTQCASA-N
Computed Properties
Structural Parameters
Heavy atom count
80
Aromatic heavy atom count
34
Fraction Csp3
0.4
Rotatable bonds
22
H-bond acceptors
14
H-bond donors
4
Molar refractivity
304.96
TPSA
203.11
LogP / Solubility
WLOGP
10.34
MLOGP
9.22
XLogP3
8.9
Consensus LogP
9.49
Log S (ESOL)
-12.49
Class (ESOL)
Insoluble
Log S (Ali)
-16.65
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-18.51
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)
-2.54
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
9
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![CAS 2065187-04-2 1-(benzo[d]thiazol-2-yl)-1-(4-fluorophenyl)pent-4-en-1-ol molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2065187-04-2.png)
