![CAS 54046-89-8 2-Naphthacenecarboxamide, 11a-chloro-4-(dimethylamino)-1,4,4a,5,5a,6,11,11a,12,12a-decahydro-3,5,10,12a-tetrahydroxy-6-methylene-1,11,12-trioxo-, [4S-(4alpha,4aalpha,5alpha,5aalpha,11aalpha,12aalpha)]-, mono(4-methylbenzenesulfonate) (salt) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/54046-89-8.gif)
CAS RN: 54046-89-8
2-Naphthacenecarboxamide, 11a-chloro-4-(dimethylamino)-1,4,4a,5,5a,6,11,11a,12,12a-decahydro-3,5,10,12a-tetrahydroxy-6-methylene-1,11,12-trioxo-, [4S-(4alpha,4aalpha,5alpha,5aalpha,11aalpha,12aalpha)]-, mono(4-methylbenzenesulfonate) (salt)
- Product code: SSC-161550
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 | Shanghai | Inquiry |
54046-89-8 / (4R,4aS,5S,5aR,11aR,12aS)-11a-chloro-4-(dimethylamino)-1,5,10,12a-tetrahydroxy-6-methylidene-3,11,12-trioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;4-methylbenzenesulfonic acid
Basic Information
CAS
54046-89-8
Multi CAS
Yes
Molecular Formula
C29H29CLN2O11S
Molecular Weight
649.100000
Exact Mass
648.118059
InChI
InChI=1S/C22H21ClN2O8.C7H8O3S/c1-7-8-5-4-6-9(26)10(8)17(29)21(23)12(7)16(28)13-14(25(2)3)15(27)11(19(24)31)18(30)22(13,33)20(21)32;1-6-2-4-7(5-3-6)11(8,9)10/h4-6,12-14,16,26,28,30,33H,1H2,2-3H3,(H2,24,31);2-5H,1H3,(H,8,9,10)/t12-,13+,14-,16-,21-,22+;/m1./s1
InChIKey
WVMNPQIOMHRCHN-YQZUKVFWSA-N
Computed Properties
Structural Parameters
Heavy atom count
44
Aromatic heavy atom count
12
Fraction Csp3
0.31
Rotatable bonds
3
H-bond acceptors
11
H-bond donors
6
Molar refractivity
155.32
TPSA
232.83
LogP / Solubility
WLOGP
0.54
MLOGP
0.53
XLogP3
0.54
Consensus LogP
0.54
Log S (ESOL)
-4.21
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.27
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.69
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.3
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8
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