CAS RN: 189689-94-9
ABT 491
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260112 | 5mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS189689-94-9
- Purity/Analytical Methods: >99.0%
189689-94-9 / 4-ethynyl-3-[3-fluoro-4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-N,N-dimethylindole-1-carboxamide;hydrochloride
Basic Information
CAS
189689-94-9
Multi CAS
No
Molecular Formula
C28H23ClFN5O2
Molecular Weight
516.000000
Exact Mass
515.152431
SMILES
CC1=NC2=C(N1CC3=C(C=C(C=C3)C(=O)C4=CN(C5=CC=CC(=C54)C#C)C(=O)N(C)C)F)C=CN=C2.Cl
InChI
InChI=1S/C28H22FN5O2.ClH/c1-5-18-7-6-8-25-26(18)21(16-34(25)28(36)32(3)4)27(35)19-9-10-20(22(29)13-19)15-33-17(2)31-23-14-30-12-11-24(23)33;/h1,6-14,16H,15H2,2-4H3;1H
InChIKey
AWRGBOKANQBIBM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
37
Aromatic heavy atom count
24
Fraction Csp3
0.14
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
1
Molar refractivity
142.8
TPSA
73.02
LogP / Solubility
WLOGP
5.05
MLOGP
4.48
XLogP3
5.05
Consensus LogP
4.86
Log S (ESOL)
-6.43
Class (ESOL)
Insoluble
Log S (Ali)
-7.43
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.68
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
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)
-2.29
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
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