CAS RN: 1137264-00-6
cis-Ned 19
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.20260128 | 10mg / 25mg / 50mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1137264-00-6
- Purity/Analytical Methods: >99.0%
1137264-00-6 / (1S,3S)-1-[3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
cis-Ned 19 | cis-Ned19 | (1S,3S)-1-(3-((4-(2-Fluorophenyl)piperazin-1-yl)methyl)-4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
Basic Information
CAS
1137264-00-6
Multi CAS
Yes
Molecular Formula
C30H31FN4O3
Molecular Weight
514.600000
Exact Mass
514.238019
SMILES
COC1=C(C=C(C=C1)[C@H]2C3=C(C[C@H](N2)C(=O)O)C4=CC=CC=C4N3)CN5CCN(CC5)C6=CC=CC=C6F
InChI
InChI=1S/C30H31FN4O3/c1-38-27-11-10-19(16-20(27)18-34-12-14-35(15-13-34)26-9-5-3-7-23(26)31)28-29-22(17-25(33-28)30(36)37)21-6-2-4-8-24(21)32-29/h2-11,16,25,28,32-33H,12-15,17-18H2,1H3,(H,36,37)/t25-,28-/m0/s1
InChIKey
FUHCEERDBRGPQZ-LSYYVWMOSA-N
Synonyms
cis-Ned 19
cis-Ned19
(1S,3S)-1-(3-((4-(2-Fluorophenyl)piperazin-1-yl)methyl)-4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
(1S,3S)-1-[3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-4-methoxyphenyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
C30H31FN4O3
Computed Properties
Structural Parameters
Heavy atom count
38
Aromatic heavy atom count
21
Fraction Csp3
0.3
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
3
Molar refractivity
145.29
TPSA
80.83
LogP / Solubility
WLOGP
4.33
MLOGP
3.84
XLogP3
2
Consensus LogP
3.39
Log S (ESOL)
-5.77
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.9
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.32
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)
-2.79
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5
Customers Also Viewed
-
![CAS 1137278-39-7 5,7-dichlorothiazolo[4,5-d]pyriMidine molecular structure](data:image/svg+xml,%3Csvg%20xmlns='http://www.w3.org/2000/svg'%20viewBox='0%200%200%200'%3E%3C/svg%3E)
-
4-(5-chlorothiazolo[4,5-d]pyrimidin-7-yl)morpholine
- CAS RN: 1137278-42-2
- Product Code: starshine_CAS1137278-42-2
- Purity/Analytical method: >99.0%
-
ethyl 4-(((2R,3R,4S,5R,6S)-4,5-bis(benzo[d][1,3]dioxol-5-ylcarbamoyloxy)-2-(hydroxymethyl)-6-methoxy-tetrahydro-2H-pyran-3-yloxy)carbonyl)benzoate
- CAS RN: 1137359-47-7
- Product Code: starshine_CAS1137359-47-7
- Purity/Analytical method: >99.0%
-
Methyl 2-AMino-2-(3,5-dichlorophenyl)acetate Hydrochloride
- CAS RN: 1137447-08-5
- Product Code: SSC-013740
-
3-AMino-1H-indazole-7-carbonitrile
- CAS RN: 1137451-25-2
- Product Code: starshine_CAS1137451-25-2
- Purity/Analytical method: >99.0%
-
![CAS 1137278-39-7 5,7-dichlorothiazolo[4,5-d]pyriMidine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1137278-39-7.gif)
![CAS 1137278-42-2 4-(5-chlorothiazolo[4,5-d]pyrimidin-7-yl)morpholine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1137278-42-2.gif)
![CAS 1137359-47-7 ethyl 4-(((2R,3R,4S,5R,6S)-4,5-bis(benzo[d][1,3]dioxol-5-ylcarbamoyloxy)-2-(hydroxymethyl)-6-methoxy-tetrahydro-2H-pyran-3-yloxy)carbonyl)benzoate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1137359-47-7.gif)
