CAS RN: 2166487-23-4
INDEX NAME NOT YET ASSIGNED
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| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260414 | 1ml | In stock | Inquiry |
- Product code: starshine_CAS2166487-23-4
- Purity/Analytical Methods: >99.0%
2166487-23-4 / ethyl 3-[[(5S)-6-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]carbamothioylamino]propanoate
Basic Information
CAS
2166487-23-4
Multi CAS
No
Molecular Formula
C34H46N6O6S
Molecular Weight
666.800000
Exact Mass
666.319954
SMILES
CCOC(=O)CCNC(=S)NCCCC[C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)NC(C)C)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C34H46N6O6S/c1-4-45-30(41)17-19-36-33(47)35-18-11-10-16-28(40-34(44)46-22-24-12-6-5-7-13-24)31(42)39-29(32(43)38-23(2)3)20-25-21-37-27-15-9-8-14-26(25)27/h5-9,12-15,21,23,28-29,37H,4,10-11,16-20,22H2,1-3H3,(H,38,43)(H,39,42)(H,40,44)(H2,35,36,47)/t28-,29-/m0/s1
InChIKey
DCENHWUVADDCEN-VMPREFPWSA-N
Computed Properties
Structural Parameters
Heavy atom count
47
Aromatic heavy atom count
15
Fraction Csp3
0.44
Rotatable bonds
18
H-bond acceptors
7
H-bond donors
6
Molar refractivity
184.47
TPSA
162.68
LogP / Solubility
WLOGP
3.6
MLOGP
3.23
XLogP3
4.1
Consensus LogP
3.64
Log S (ESOL)
-5.29
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.63
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.14
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.23
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
5
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