Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
2130844-77-6 / methyl 1-acetyl-2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]indole-6-carboxylate
Basic Information
CAS
2130844-77-6
Multi CAS
No
Molecular Formula
C33H35N5O5
Molecular Weight
581.700000
Exact Mass
581.263819
SMILES
CC(=O)N1C2=C(C=CC(=C2)C(=O)OC)C(=C1O)C(=NC3=CC=C(C=C3)N(C)C(=O)CN4CCN(CC4)C)C5=CC=CC=C5
InChI
InChI=1S/C33H35N5O5/c1-22(39)38-28-20-24(33(42)43-4)10-15-27(28)30(32(38)41)31(23-8-6-5-7-9-23)34-25-11-13-26(14-12-25)36(3)29(40)21-37-18-16-35(2)17-19-37/h5-15,20,41H,16-19,21H2,1-4H3
InChIKey
CFLKIPWPSHALCH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
43
Aromatic heavy atom count
21
Fraction Csp3
0.27
Rotatable bonds
7
H-bond acceptors
9
H-bond donors
1
Molar refractivity
166.77
TPSA
107.68
LogP / Solubility
WLOGP
4.17
MLOGP
3.72
XLogP3
4.7
Consensus LogP
4.2
Log S (ESOL)
-5.97
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.34
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.74
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.31
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
Customers Also Viewed
-
Mal-PEG2-VCP-Eribulin
- CAS RN: 2130869-18-8
- Product Code: starshine_CAS2130869-18-8
- Purity/Analytical method: >99.0%
-
5-Chloro-6-(morpholino)pyridine-3-boronic acid
- CAS RN: 2130896-19-2
- Product Code: SSC-101744
-
-
-
(S)-(2-methoxyphenyl)((tetrahydro-2H-pyran-4-yl)oxy)methanol
- CAS RN: 2131091-23-9
- Product Code: SSC-101759
-
4′,4”’-(2,2-diphenylethene-1,1-diyl)bis([1,1′-biphenyl]-4-carbaldehyde)
- CAS RN: 2131097-89-5
- Product Code: starshine_CAS2131097-89-5
- Purity/Analytical method: >99.0%
![CAS 2131097-89-5 4′,4”’-(2,2-diphenylethene-1,1-diyl)bis([1,1′-biphenyl]-4-carbaldehyde) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2131097-89-5.png)