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CAS 1415564-54-3 4-(7-(diMethylaMino)-3-M-tolylisoquinolin-1-ylaMino)-4-oxobutanoic acid molecular structure lightbox
CAS RN: 1415564-54-3

4-(7-(diMethylaMino)-3-M-tolylisoquinolin-1-ylaMino)-4-oxobutanoic acid

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260513 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1415564-54-3
  • Purity/Analytical Methods: >99.0%
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1415564-54-3 / 4-[[7-(dimethylamino)-3-(3-methylphenyl)isoquinolin-1-yl]amino]-4-oxobutanoic acid

Standard CAS: 1415564-54-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1415564-54-3
Multi CAS
No
Molecular Formula
C22H23N3O3
Molecular Weight
377.400000
Exact Mass
377.173942
SMILES
CC1=CC(=CC=C1)C2=NC(=C3C=C(C=CC3=C2)N(C)C)NC(=O)CCC(=O)O
InChI
InChI=1S/C22H23N3O3/c1-14-5-4-6-16(11-14)19-12-15-7-8-17(25(2)3)13-18(15)22(23-19)24-20(26)9-10-21(27)28/h4-8,11-13H,9-10H2,1-3H3,(H,27,28)(H,23,24,26)
InChIKey
BXMOTOWNHCSFSP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
16
Fraction Csp3
0.23
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
2
Molar refractivity
111.74
TPSA
82.53

LogP / Solubility

WLOGP
4.08
MLOGP
3.61
XLogP3
3.2
Consensus LogP
3.63
Log S (ESOL)
-4.78
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.6
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.22
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.13

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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