CAS RN: 1307293-62-4
ALG1001
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250316 | 5g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1307293-62-4
- Purity/Analytical Methods: >99.0%
1307293-62-4 / (2S)-1-[(2S,3R)-2-[[(2R)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-sulfopropanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid
Basic Information
CAS
1307293-62-4
Multi CAS
No
Molecular Formula
C22H39N9O11S
Molecular Weight
637.700000
Exact Mass
637.248974
SMILES
C[C@H]([C@@H](C(=O)N1CCC[C@H]1C(=O)O)NC(=O)[C@H](CS(=O)(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)CN)O
InChI
InChI=1S/C22H39N9O11S/c1-11(32)17(20(37)31-7-3-5-14(31)21(38)39)30-19(36)13(10-43(40,41)42)29-16(34)9-27-18(35)12(28-15(33)8-23)4-2-6-26-22(24)25/h11-14,17,32H,2-10,23H2,1H3,(H,27,35)(H,28,33)(H,29,34)(H,30,36)(H,38,39)(H4,24,25,26)(H,40,41,42)/t11-,12+,13+,14+,17+/m1/s1
InChIKey
MYZAXBZLEILEBR-RVFOSREFSA-N
Computed Properties
Structural Parameters
Heavy atom count
43
Fraction Csp3
0.68
Rotatable bonds
17
H-bond acceptors
11
H-bond donors
10
Molar refractivity
148.23
TPSA
339.03
LogP / Solubility
WLOGP
-6.09
MLOGP
-5.3
XLogP3
-8.1
Consensus LogP
-6.5
Log S (ESOL)
1.16
Class (ESOL)
Highly soluble
Log S (Ali)
-0.39
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.79
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)
-10.93
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
6.5
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