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CAS 199656-46-7 CP-465022 (maleate) molecular structure lightbox
CAS RN: 199656-46-7

CP-465022 (maleate)

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260624 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS199656-46-7
  • Purity/Analytical Methods: >99.0%
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199656-46-7 / (Z)-but-2-enedioic acid;3-(2-chlorophenyl)-2-[(E)-2-[6-(diethylaminomethyl)-2-pyridinyl]ethenyl]-6-fluoroquinazolin-4-one

Standard CAS: 199656-46-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
199656-46-7
Multi CAS
No
Molecular Formula
C30H28ClFN4O5
Molecular Weight
579.000000
Exact Mass
578.173226
SMILES
CCN(CC)CC1=NC(=CC=C1)/C=C/C2=NC3=C(C=C(C=C3)F)C(=O)N2C4=CC=CC=C4Cl.C(=C\C(=O)O)\C(=O)O
InChI
InChI=1S/C26H24ClFN4O.C4H4O4/c1-3-31(4-2)17-20-9-7-8-19(29-20)13-15-25-30-23-14-12-18(28)16-21(23)26(33)32(25)24-11-6-5-10-22(24)27;5-3(6)1-2-4(7)8/h5-16H,3-4,17H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b15-13+;2-1-
InChIKey
WLLUWLRVXIHECY-KSUUAYPFSA-N

Computed Properties

Structural Parameters

Heavy atom count
41
Aromatic heavy atom count
22
Fraction Csp3
0.17
Rotatable bonds
9
H-bond acceptors
7
H-bond donors
2
Molar refractivity
156.51
TPSA
125.62

LogP / Solubility

WLOGP
5.3
MLOGP
4.71
XLogP3
5.3
Consensus LogP
5.1
Log S (ESOL)
-6.57
Class (ESOL)
Insoluble
Log S (Ali)
-8.13
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.9
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
Yes
Log Kp (skin permeation)
-2.49

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

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