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CAS 2332897-85-3 Nav1.1 activator 1 molecular structure lightbox
CAS RN: 2332897-85-3

Nav1.1 activator 1

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250116 5mg / 25mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS2332897-85-3
  • Purity/Analytical Methods: >99.0%
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2332897-85-3 / 4-(2,5-difluorophenyl)-2-[(3S)-3-fluoropyrrolidin-1-yl]-N-(6-propan-2-yl-3-pyridinyl)pyridine-3-carboxamide

Standard CAS: 2332897-85-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2332897-85-3
Multi CAS
No
Molecular Formula
C24H23F3N4O
Molecular Weight
440.500000
Exact Mass
440.182396
SMILES
CC(C)C1=NC=C(C=C1)NC(=O)C2=C(C=CN=C2N3CC[C@@H](C3)F)C4=C(C=CC(=C4)F)F
InChI
InChI=1S/C24H23F3N4O/c1-14(2)21-6-4-17(12-29-21)30-24(32)22-18(19-11-15(25)3-5-20(19)27)7-9-28-23(22)31-10-8-16(26)13-31/h3-7,9,11-12,14,16H,8,10,13H2,1-2H3,(H,30,32)/t16-/m0/s1
InChIKey
HRGJTEFGFUJXIF-INIZCTEOSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
18
Fraction Csp3
0.29
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
1
Molar refractivity
117.59
TPSA
58.12

LogP / Solubility

WLOGP
5.35
MLOGP
4.73
XLogP3
4.6
Consensus LogP
4.89
Log S (ESOL)
-6.02
Class (ESOL)
Insoluble
Log S (Ali)
-7.03
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.56
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)
-1.61

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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