CAS RN: 1007884-60-7
Daclatasvir Impurity F
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250530 | 5mg / 10mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1007884-60-7
- Purity/Analytical Methods: >99.0%
1007884-60-7 / methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
Monodes(N-carboxymethyl)valine Daclatasvir | methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate | Daclatasvir Impurity A (TFA)
Basic Information
CAS
1007884-60-7
Multi CAS
Yes
Molecular Formula
C33H39N7O3
Molecular Weight
581.700000
Exact Mass
581.311438
SMILES
CC(C)[C@@H](C(=O)N1CCC[C@H]1C2=NC=C(N2)C3=CC=C(C=C3)C4=CC=C(C=C4)C5=CN=C(N5)[C@@H]6CCCN6)NC(=O)OC
InChI
InChI=1S/C33H39N7O3/c1-20(2)29(39-33(42)43-3)32(41)40-17-5-7-28(40)31-36-19-27(38-31)24-14-10-22(11-15-24)21-8-12-23(13-9-21)26-18-35-30(37-26)25-6-4-16-34-25/h8-15,18-20,25,28-29,34H,4-7,16-17H2,1-3H3,(H,35,37)(H,36,38)(H,39,42)/t25-,28-,29-/m0/s1
InChIKey
BHLPGQSNBFUPQA-FMYROPPKSA-N
Synonyms
Monodes(N-carboxymethyl)valine Daclatasvir
methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
Daclatasvir Impurity A (TFA)
Daclatasvir Impurity 22
Daclatasvir Impurity 40
Computed Properties
Structural Parameters
Heavy atom count
43
Aromatic heavy atom count
22
Fraction Csp3
0.39
Rotatable bonds
8
H-bond acceptors
6
H-bond donors
4
Molar refractivity
164.87
TPSA
128.03
LogP / Solubility
WLOGP
5.6
MLOGP
4.98
XLogP3
4
Consensus LogP
4.86
Log S (ESOL)
-6.83
Class (ESOL)
Insoluble
Log S (Ali)
-8.38
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.05
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)
-2.29
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Leadlikeness
No
Synthetic Accessibility
7
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