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CAS 1448232-80-1 Naquotinib molecular structure lightbox
CAS RN: 1448232-80-1

Naquotinib

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250130 5mg / 25mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1448232-80-1
  • Purity/Analytical Methods: >99.0%
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1448232-80-1 / 6-ethyl-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]oxypyrazine-2-carboxamide

Standard CAS: 1448232-80-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1448232-80-1
Multi CAS
No
Molecular Formula
C30H42N8O3
Molecular Weight
562.700000
Exact Mass
562.337987
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
InChI
InChI=1S/C30H42N8O3/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/h5-9,23-24H,2,4,10-20H2,1,3H3,(H2,31,40)(H,32,34)/t24-/m1/s1
InChIKey
QKDCLUARMDUUKN-XMMPIXPASA-N

Computed Properties

Structural Parameters

Heavy atom count
41
Aromatic heavy atom count
12
Fraction Csp3
0.53
Rotatable bonds
9
H-bond acceptors
9
H-bond donors
2
Molar refractivity
159.77
TPSA
120.16

LogP / Solubility

WLOGP
2.26
MLOGP
2.04
XLogP3
3.4
Consensus LogP
2.57
Log S (ESOL)
-4.38
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.81
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.28
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.55

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

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