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CAS 1253952-02-1 AR-13324 (hydrochloride) molecular structure lightbox
CAS RN: 1253952-02-1

AR-13324 (hydrochloride)

  • Product code: SSC-030117
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1253952-02-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Hong Kong Inquiry

1253952-02-1 / [4-[(2S)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl 2,4-dimethylbenzoate;dihydrochloride

Standard CAS: 1253952-02-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1253952-02-1
Multi CAS
No
Molecular Formula
C28H29Cl2N3O3
Molecular Weight
526.400000
Exact Mass
525.158597
SMILES
CC1=CC(=C(C=C1)C(=O)OCC2=CC=C(C=C2)[C@@H](CN)C(=O)NC3=CC4=C(C=C3)C=NC=C4)C.Cl.Cl
InChI
InChI=1S/C28H27N3O3.2ClH/c1-18-3-10-25(19(2)13-18)28(33)34-17-20-4-6-21(7-5-20)26(15-29)27(32)31-24-9-8-23-16-30-12-11-22(23)14-24;;/h3-14,16,26H,15,17,29H2,1-2H3,(H,31,32);2*1H/t26-;;/m1../s1
InChIKey
LDKTYVXXYUJVJM-FBHGDYMESA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
22
Fraction Csp3
0.18
Rotatable bonds
7
H-bond acceptors
5
H-bond donors
2
Molar refractivity
148.14
TPSA
94.31

LogP / Solubility

WLOGP
5.73
MLOGP
5.08
XLogP3
5.73
Consensus LogP
5.51
Log S (ESOL)
-6.71
Class (ESOL)
Insoluble
Log S (Ali)
-8.02
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.68
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.86

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Leadlikeness
No
Synthetic Accessibility
5

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