![CAS 2103278-86-8 1H-Indole-2-carboxamide, N-[(1S)-1-(cyclohexylmethyl)-2-[[(1S)-1-formyl-2-[(3S)-2-oxo-3-pyrrolidinyl]ethyl]amino]-2-oxoethyl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2103278-86-8.png)
CAS RN: 2103278-86-8
1H-Indole-2-carboxamide, N-[(1S)-1-(cyclohexylmethyl)-2-[[(1S)-1-formyl-2-[(3S)-2-oxo-3-pyrrolidinyl]ethyl]amino]-2-oxoethyl]-
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260301 | 1mg / 5mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS2103278-86-8
- Purity/Analytical Methods: >99.0%
2103278-86-8 / N-[(2S)-3-cyclohexyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]-1H-indole-2-carboxamide
Basic Information
CAS
2103278-86-8
Multi CAS
No
Molecular Formula
C25H32N4O4
Molecular Weight
452.500000
Exact Mass
452.242356
SMILES
C1CCC(CC1)C[C@@H](C(=O)N[C@@H](C[C@@H]2CCNC2=O)C=O)NC(=O)C3=CC4=CC=CC=C4N3
InChI
InChI=1S/C25H32N4O4/c30-15-19(13-18-10-11-26-23(18)31)27-24(32)21(12-16-6-2-1-3-7-16)29-25(33)22-14-17-8-4-5-9-20(17)28-22/h4-5,8-9,14-16,18-19,21,28H,1-3,6-7,10-13H2,(H,26,31)(H,27,32)(H,29,33)/t18-,19-,21-/m0/s1
InChIKey
HPKJGHVHQWJOOT-ZJOUEHCJSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
9
Fraction Csp3
0.52
Rotatable bonds
9
H-bond acceptors
4
H-bond donors
4
Molar refractivity
124.47
TPSA
120.16
LogP / Solubility
WLOGP
2.45
MLOGP
2.18
XLogP3
3.5
Consensus LogP
2.71
Log S (ESOL)
-3.8
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.04
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.71
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.74
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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