CAS RN: 197250-15-0
GAP 26
Product Availability
Choose a grade to view its available package options.
12 package records10 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250118 | 100mg | In stock | Shanghai | Inquiry |
| Batchno.20250311 | 1mg | In stock | Shanghai, Tianjin, Wuhan | Inquiry |
| Batchno.20250721 | 250mg | Out of stock | Inquiry | |
| Batchno.20260425 | 25mg | In stock | Shanghai | Inquiry |
| Batchno.20250816 | 50mg | In stock | Shanghai | Inquiry |
| Batchno.20251212 | 5mg | Out of stock | Inquiry |
- Product code: starshine_CAS197250-15-0
- Purity/Analytical Methods: >99.0%
197250-15-0 / (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Basic Information
CAS
197250-15-0
Multi CAS
No
Molecular Formula
C70H107N19O19S
Molecular Weight
1550.800000
Exact Mass
1549.771133
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)N
InChI
InChI=1S/C70H107N19O19S/c1-7-38(6)56(67(105)85-50(33-91)61(99)81-46(29-41-31-75-35-77-41)60(98)87-55(37(4)5)66(104)79-44(69(107)108)18-13-25-76-70(73)74)88-64(102)52-19-14-26-89(52)68(106)48(28-39-15-9-8-10-16-39)83-62(100)49(32-90)84-57(95)43(17-11-12-24-71)78-59(97)47(30-53(93)94)82-58(96)45(27-40-20-22-42(92)23-21-40)80-63(101)51(34-109)86-65(103)54(72)36(2)3/h8-10,15-16,20-23,31,35-38,43-52,54-56,90-92,109H,7,11-14,17-19,24-30,32-34,71-72H2,1-6H3,(H,75,77)(H,78,97)(H,79,104)(H,80,101)(H,81,99)(H,82,96)(H,83,100)(H,84,95)(H,85,105)(H,86,103)(H,87,98)(H,88,102)(H,93,94)(H,107,108)(H4,73,74,76)/t38-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,54-,55-,56-/m0/s1
InChIKey
FDPIMWZHGJNESB-VCSXYVMHSA-N
Computed Properties
Structural Parameters
Heavy atom count
109
Aromatic heavy atom count
17
Fraction Csp3
0.57
Rotatable bonds
47
H-bond acceptors
22
H-bond donors
22
Molar refractivity
398.06
TPSA
620.82
LogP / Solubility
WLOGP
-5.19
MLOGP
-4.41
XLogP3
-6.7
Consensus LogP
-5.43
Log S (ESOL)
-3.2
Class (ESOL)
Poorly soluble
Log S (Ali)
-8.53
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.07
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-15.87
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
10
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