CAS RN: 1575818-46-0
PRN694
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260611 | 1mg | Out of stock | Inquiry |
- Product code: starshine_CAS1575818-46-0
- Purity/Analytical Methods: >99.0%
1575818-46-0 / 5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl]benzimidazol-2-yl]thiophene-2-carboxamide
Basic Information
CAS
1575818-46-0
Multi CAS
No
Molecular Formula
C28H35F2N5O2S
Molecular Weight
543.700000
Exact Mass
543.247953
SMILES
C[C@@H](C(C)(C)C)NCC1=CC2=C(C=C1)N(C(=N2)NC(=O)C3=CC=C(S3)C(F)F)C[C@H]4CCCN4C(=O)C=C
InChI
InChI=1S/C28H35F2N5O2S/c1-6-24(36)34-13-7-8-19(34)16-35-21-10-9-18(15-31-17(2)28(3,4)5)14-20(21)32-27(35)33-26(37)23-12-11-22(38-23)25(29)30/h6,9-12,14,17,19,25,31H,1,7-8,13,15-16H2,2-5H3,(H,32,33,37)/t17-,19+/m0/s1
InChIKey
NXTKFBGDLDPFLB-PKOBYXMFSA-N
Computed Properties
Structural Parameters
Heavy atom count
38
Aromatic heavy atom count
14
Fraction Csp3
0.46
Rotatable bonds
9
H-bond acceptors
6
H-bond donors
2
Molar refractivity
147.65
TPSA
79.26
LogP / Solubility
WLOGP
5.99
MLOGP
5.31
XLogP3
5.4
Consensus LogP
5.57
Log S (ESOL)
-6.66
Class (ESOL)
Insoluble
Log S (Ali)
-8.34
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.24
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.78
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5
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