CAS RN: 2115701-93-2
(+)-JQ1 PA
Product Availability
Choose a grade to view its available package options.
4 package records0 with current stock1 grade group
- Product code: starshine_CAS2115701-93-2
- Purity/Analytical Methods: >99.0%
2115701-93-2 / 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]-N-prop-2-ynylacetamide
Basic Information
CAS
2115701-93-2
Multi CAS
No
Molecular Formula
C22H20ClN5OS
Molecular Weight
437.900000
Exact Mass
437.107709
SMILES
CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)NCC#C)C4=CC=C(C=C4)Cl)C
InChI
InChI=1S/C22H20ClN5OS/c1-5-10-24-18(29)11-17-21-27-26-14(4)28(21)22-19(12(2)13(3)30-22)20(25-17)15-6-8-16(23)9-7-15/h1,6-9,17H,10-11H2,2-4H3,(H,24,29)/t17-/m0/s1
InChIKey
ZLSCJWMPQYKVKU-KRWDZBQOSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
16
Fraction Csp3
0.27
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
1
Molar refractivity
119.74
TPSA
72.17
LogP / Solubility
WLOGP
3.94
MLOGP
3.49
XLogP3
3.4
Consensus LogP
3.61
Log S (ESOL)
-5.17
Class (ESOL)
Slightly soluble
Log S (Ali)
-6
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.26
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.59
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
Customers Also Viewed
-
Pantoprazole EP IMpurity E
- CAS RN: 2115779-15-0
- Product Code: starshine_CAS2115779-15-0
- Purity/Analytical method: >99.0%
-
-
5H-Imidazo[4,5-c]pyridine-2,5-dicarboxylic acid, 1,4,6,7-tetrahydro-1-methyl-, 5-(1,1-dimethylethyl) 2-methyl ester
- CAS RN: 2116240-24-3
- Product Code: SSC-101090
-
Pyrrolo[3,4-c]pyrrole-1,4-dione, 3,6-bis(5-bromo-2-thienyl)-2,5-dihydro-2,5-bis(4-octyltetradecyl)-
- CAS RN: 2116427-63-3
- Product Code: starshine_CAS2116427-63-3
- Purity/Analytical method: >99.0%
-
7,7′-(butane-1,4-diylbis(oxy))bis(quinolin-2(1H)-one)
- CAS RN: 2116542-19-7
- Product Code: SSC-101107
-
5-[(4S)-5-Acetyl-1,2,3,4-tetrahydro-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4-pyrimidinyl]-2-pyridinecarbonitrile
- CAS RN: 2117404-84-7
- Product Code: starshine_CAS2117404-84-7
- Purity/Analytical method: >99.0%
![CAS 2116240-24-3 5H-Imidazo[4,5-c]pyridine-2,5-dicarboxylic acid, 1,4,6,7-tetrahydro-1-methyl-, 5-(1,1-dimethylethyl) 2-methyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2116240-24-3.png)
![CAS 2116427-63-3 Pyrrolo[3,4-c]pyrrole-1,4-dione, 3,6-bis(5-bromo-2-thienyl)-2,5-dihydro-2,5-bis(4-octyltetradecyl)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2116427-63-3.png)
![CAS 2117404-84-7 5-[(4S)-5-Acetyl-1,2,3,4-tetrahydro-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4-pyrimidinyl]-2-pyridinecarbonitrile molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2117404-84-7.png)