CAS RN: 1783816-74-9
NVS-PAK1-1
Product Availability
Choose a grade to view its available package options.
7 package records7 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250313 | 5mg / 10mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1783816-74-9
- Purity/Analytical Methods: >99.0%
1783816-74-9 / (3S)-3-[[8-chloro-11-(2,2-difluoroethyl)-3-fluoro-5H-benzo[b][1,4]benzodiazepin-6-ylidene]amino]-N-propan-2-ylpyrrolidine-1-carboxamide
Basic Information
CAS
1783816-74-9
Multi CAS
No
Molecular Formula
C23H25ClF3N5O
Molecular Weight
479.900000
Exact Mass
479.169973
SMILES
CC(C)NC(=O)N1CC[C@@H](C1)N=C2C3=C(C=CC(=C3)Cl)N(C4=C(N2)C=C(C=C4)F)CC(F)F
InChI
InChI=1S/C23H25ClF3N5O/c1-13(2)28-23(33)31-8-7-16(11-31)29-22-17-9-14(24)3-5-19(17)32(12-21(26)27)20-6-4-15(25)10-18(20)30-22/h3-6,9-10,13,16,21H,7-8,11-12H2,1-2H3,(H,28,33)(H,29,30)/t16-/m0/s1
InChIKey
OINGHOPGNMYCAB-INIZCTEOSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Aromatic heavy atom count
12
Fraction Csp3
0.39
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
124.67
TPSA
59.97
LogP / Solubility
WLOGP
5.25
MLOGP
4.65
XLogP3
4.5
Consensus LogP
4.8
Log S (ESOL)
-6.13
Class (ESOL)
Insoluble
Log S (Ali)
-7.28
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.61
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.92
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5
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