CAS RN: 1313004-77-1
LXW7
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.20250314 | 1mg / 5mg / 10mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1313004-77-1
- Purity/Analytical Methods: >99.0%
1313004-77-1 / 2-[(4S,7R,10R,13S,19S,25S)-25-amino-4-carbamoyl-10-(carboxymethyl)-19-[3-(diaminomethylideneamino)propyl]-6,9,12,15,18,21,24-heptaoxo-7-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacos-13-yl]acetic acid
Basic Information
CAS
1313004-77-1
Multi CAS
No
Molecular Formula
C29H48N12O12S2
Molecular Weight
820.900000
Exact Mass
820.295607
SMILES
CC(C)[C@@H]1C(=O)N[C@H](CSSC[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C(=O)N1)CC(=O)O)CC(=O)O)CCCN=C(N)N)N)C(=O)N
InChI
InChI=1S/C29H48N12O12S2/c1-12(2)22-28(53)40-17(23(31)48)11-55-54-10-13(30)24(49)35-8-18(42)37-14(4-3-5-34-29(32)33)25(50)36-9-19(43)38-15(6-20(44)45)26(51)39-16(7-21(46)47)27(52)41-22/h12-17,22H,3-11,30H2,1-2H3,(H2,31,48)(H,35,49)(H,36,50)(H,37,42)(H,38,43)(H,39,51)(H,40,53)(H,41,52)(H,44,45)(H,46,47)(H4,32,33,34)/t13-,14+,15+,16-,17-,22-/m1/s1
InChIKey
UUJIUMRQOUEUEJ-NBJCVSNRSA-N
Computed Properties
Structural Parameters
Heavy atom count
55
Fraction Csp3
0.62
Rotatable bonds
10
H-bond acceptors
14
H-bond donors
13
Molar refractivity
197.01
TPSA
411.81
LogP / Solubility
WLOGP
-6.49
MLOGP
-5.64
XLogP3
-8.5
Consensus LogP
-6.88
Log S (ESOL)
-0.18
Class (ESOL)
Very soluble
Log S (Ali)
-1.61
Class (Ali)
Soluble
Log S (SILICOS-IT)
-0.81
Class (SILICOS-IT)
Very 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)
-12.34
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
8.5
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