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CAS 1448237-05-5 Naquotinib (mesylate) molecular structure lightbox
CAS RN: 1448237-05-5

Naquotinib (mesylate)

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250915 1mg / 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1448237-05-5
  • Purity/Analytical Methods: >99.0%
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1448237-05-5 / 6-ethyl-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]oxypyrazine-2-carboxamide;methanesulfonic acid

Standard CAS: 1448237-05-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1448237-05-5
Multi CAS
No
Molecular Formula
C31H46N8O6S
Molecular Weight
658.800000
Exact Mass
658.326102
SMILES
CCC1=C(N=C(C(=N1)C(=O)N)NC2=CC=C(C=C2)N3CCC(CC3)N4CCN(CC4)C)O[C@@H]5CCN(C5)C(=O)C=C.CS(=O)(=O)O
InChI
InChI=1S/C30H42N8O3.CH4O3S/c1-4-25-30(41-24-12-15-38(20-24)26(39)5-2)34-29(27(33-25)28(31)40)32-21-6-8-22(9-7-21)36-13-10-23(11-14-36)37-18-16-35(3)17-19-37;1-5(2,3)4/h5-9,23-24H,2,4,10-20H2,1,3H3,(H2,31,40)(H,32,34);1H3,(H,2,3,4)/t24-;/m1./s1
InChIKey
ALDUQYYVQWGTMR-GJFSDDNBSA-N

Computed Properties

Structural Parameters

Heavy atom count
46
Aromatic heavy atom count
12
Fraction Csp3
0.55
Rotatable bonds
9
H-bond acceptors
11
H-bond donors
3
Molar refractivity
177.24
TPSA
174.53

LogP / Solubility

WLOGP
1.77
MLOGP
1.61
XLogP3
1.77
Consensus LogP
1.72
Log S (ESOL)
-4.64
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.24
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.49
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.48

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

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