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CAS 1469988-75-7 QL47 molecular structure lightbox
CAS RN: 1469988-75-7

QL47

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251027 2mg / 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1469988-75-7
  • Purity/Analytical Methods: >99.0%
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1469988-75-7 / 9-(1-methylpyrazol-4-yl)-1-(1-prop-2-enoyl-2,3-dihydroindol-6-yl)benzo[h][1,6]naphthyridin-2-one

Standard CAS: 1469988-75-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1469988-75-7
Multi CAS
No
Molecular Formula
C27H21N5O2
Molecular Weight
447.500000
Exact Mass
447.169525
SMILES
CN1C=C(C=N1)C2=CC3=C4C(=CN=C3C=C2)C=CC(=O)N4C5=CC6=C(CCN6C(=O)C=C)C=C5
InChI
InChI=1S/C27H21N5O2/c1-3-25(33)31-11-10-17-4-7-21(13-24(17)31)32-26(34)9-6-19-14-28-23-8-5-18(12-22(23)27(19)32)20-15-29-30(2)16-20/h3-9,12-16H,1,10-11H2,2H3
InChIKey
RTRNJQOBEOISFQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
25
Fraction Csp3
0.11
Rotatable bonds
3
H-bond acceptors
6
Molar refractivity
133.3
TPSA
73.02

LogP / Solubility

WLOGP
4.01
MLOGP
3.56
XLogP3
3.3
Consensus LogP
3.62
Log S (ESOL)
-5.49
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.13
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.26
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)
-2.6

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

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