CAS RN: 1584713-87-0
BMS-983970
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250427 | 2mg / 5mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1584713-87-0
- Purity/Analytical Methods: >99.0%
1584713-87-0 / (2S,3R)-2-(cyclopropylmethyl)-N'-[(3S)-9-fluoro-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide
Basic Information
CAS
1584713-87-0
Multi CAS
No
Molecular Formula
C26H26F4N4O3
Molecular Weight
518.500000
Exact Mass
518.194103
SMILES
C1CC1C[C@@H]([C@@H](CCC(F)(F)F)C(=O)N[C@@H]2C(=O)NC3=C(C=CC=C3F)C(=N2)C4=CC=CC=C4)C(=O)N
InChI
InChI=1S/C26H26F4N4O3/c27-19-8-4-7-17-20(15-5-2-1-3-6-15)32-23(25(37)33-21(17)19)34-24(36)16(11-12-26(28,29)30)18(22(31)35)13-14-9-10-14/h1-8,14,16,18,23H,9-13H2,(H2,31,35)(H,33,37)(H,34,36)/t16-,18+,23-/m1/s1
InChIKey
RANYIWAZSQWERN-WLENULPWSA-N
Computed Properties
Structural Parameters
Heavy atom count
37
Aromatic heavy atom count
12
Fraction Csp3
0.38
Rotatable bonds
9
H-bond acceptors
4
H-bond donors
3
Molar refractivity
127.85
TPSA
113.65
LogP / Solubility
WLOGP
3.92
MLOGP
3.49
XLogP3
4.1
Consensus LogP
3.84
Log S (ESOL)
-5.17
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.64
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.36
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
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)
-3.1
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6
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![CAS 1585988-92-6 “(11aS)-10,11,12,13-Tetrahydro-5-hydroxy-3,7-di-9-phenanthrenyl-5-oxide-diindeno[7,1-de:1′,7′-fg][1,3,2]dioxaphosphocin” molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1585988-92-6.gif)
