CAS RN: 52665-74-4
Manumycin A
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250427 | 1mg | Out of stock | Inquiry |
- Product code: LINM920753
52665-74-4 / (2E,4E,6R)-N-[(1S,5S,6R)-5-hydroxy-5-[(1E,3E,5E)-7-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-7-oxohepta-1,3,5-trienyl]-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]-2,4,6-trimethyldeca-2,4-dienamide
Basic Information
CAS
52665-74-4
Multi CAS
Yes
Molecular Formula
C31H38N2O7
Molecular Weight
550.600000
Exact Mass
550.267902
InChI
InChI=1S/C31H38N2O7/c1-5-6-11-19(2)16-20(3)17-21(4)30(38)32-22-18-31(39,29-28(40-29)27(22)37)15-10-8-7-9-12-25(36)33-26-23(34)13-14-24(26)35/h7-10,12,15-19,28-29,34,39H,5-6,11,13-14H2,1-4H3,(H,32,38)(H,33,36)/b8-7+,12-9+,15-10+,20-16+,21-17+/t19-,28-,29-,31+/m1/s1
InChIKey
TWWQHCKLTXDWBD-MVTGTTCWSA-N
Computed Properties
Structural Parameters
Heavy atom count
40
Fraction Csp3
0.42
Rotatable bonds
12
H-bond acceptors
7
H-bond donors
4
Molar refractivity
150.5
TPSA
145.33
LogP / Solubility
WLOGP
3.7
MLOGP
3.3
XLogP3
4.1
Consensus LogP
3.7
Log S (ESOL)
-4.8
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.75
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.75
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.45
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6
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