CAS RN: 1032468-55-5
(Z)-4-(6-bromo-2-methoxyquinolin-3-yl)-N,N-dimethyl-3-naphthalen-1-yl-4-phenylbut-3-en-1-amine
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250904 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1032468-55-5
- Purity/Analytical Methods: >99.0%
1032468-55-5 / (Z)-4-(6-bromo-2-methoxyquinolin-3-yl)-N,N-dimethyl-3-naphthalen-1-yl-4-phenylbut-3-en-1-amine
(Z)-4-(6-Bromo-2-methoxyquinolin-3-yl)-N,N-dimethyl-3-(naphthalen-1-yl)-4-phenylbut-3-en-1-amine | Bedaquiline Impurity 22 | SCHEMBL13440328
Basic Information
CAS
1032468-55-5
Multi CAS
Yes
Molecular Formula
C32H29BrN2O
Molecular Weight
537.500000
Exact Mass
536.146330
SMILES
CN(C)CC/C(=C(\C1=CC=CC=C1)/C2=C(N=C3C=CC(=CC3=C2)Br)OC)/C4=CC=CC5=CC=CC=C54
InChI
InChI=1S/C32H29BrN2O/c1-35(2)19-18-28(27-15-9-13-22-10-7-8-14-26(22)27)31(23-11-5-4-6-12-23)29-21-24-20-25(33)16-17-30(24)34-32(29)36-3/h4-17,20-21H,18-19H2,1-3H3/b31-28-
InChIKey
DPYWBBSFSQFCIJ-PNOGMODKSA-N
Synonyms
(Z)-4-(6-Bromo-2-methoxyquinolin-3-yl)-N,N-dimethyl-3-(naphthalen-1-yl)-4-phenylbut-3-en-1-amine
Bedaquiline Impurity 22
SCHEMBL13440328
Bedaquiline Fumarate Impurity 11
CS-0011176
Computed Properties
Structural Parameters
Heavy atom count
36
Aromatic heavy atom count
26
Fraction Csp3
0.16
Rotatable bonds
7
H-bond acceptors
3
Molar refractivity
155.47
TPSA
25.36
LogP / Solubility
WLOGP
8.07
MLOGP
7.14
XLogP3
9.1
Consensus LogP
8.1
Log S (ESOL)
-8.33
Class (ESOL)
Insoluble
Log S (Ali)
-9.79
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.69
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.27
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
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