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CAS 1360053-81-1 AVL 292 benzenesulfonate molecular structure lightbox
CAS RN: 1360053-81-1

AVL 292 benzenesulfonate

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251126 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1360053-81-1
  • Purity/Analytical Methods: >99.0%
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1360053-81-1 / benzenesulfonic acid;N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

Standard CAS: 1360053-81-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1360053-81-1
Multi CAS
No
Molecular Formula
C28H28FN5O6S
Molecular Weight
581.600000
Exact Mass
581.174433
SMILES
COCCOC1=CC=C(C=C1)NC2=NC=C(C(=N2)NC3=CC(=CC=C3)NC(=O)C=C)F.C1=CC=C(C=C1)S(=O)(=O)O
InChI
InChI=1S/C22H22FN5O3.C6H6O3S/c1-3-20(29)25-16-5-4-6-17(13-16)26-21-19(23)14-24-22(28-21)27-15-7-9-18(10-8-15)31-12-11-30-2;7-10(8,9)6-4-2-1-3-5-6/h3-10,13-14H,1,11-12H2,2H3,(H,25,29)(H2,24,26,27,28);1-5H,(H,7,8,9)
InChIKey
ABSXPNGWJFAPRT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
41
Aromatic heavy atom count
24
Fraction Csp3
0.11
Rotatable bonds
11
H-bond acceptors
9
H-bond donors
4
Molar refractivity
153.89
TPSA
151.77

LogP / Solubility

WLOGP
5.19
MLOGP
4.61
XLogP3
5.19
Consensus LogP
5
Log S (ESOL)
-6.42
Class (ESOL)
Insoluble
Log S (Ali)
-8.07
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.06
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
-2.59

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

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