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CAS 1636180-98-7 Tarloxotinib bromide molecular structure lightbox
CAS RN: 1636180-98-7

Tarloxotinib bromide

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250408 5mg / 10mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1636180-98-7
  • Purity/Analytical Methods: >99.0%
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1636180-98-7 / [(E)-4-[[4-(3-bromo-4-chloroanilino)pyrido[3,4-d]pyrimidin-6-yl]amino]-4-oxobut-2-enyl]-dimethyl-[(3-methyl-5-nitroimidazol-4-yl)methyl]azanium bromide

Standard CAS: 1636180-98-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1636180-98-7
Multi CAS
No
Molecular Formula
C24H24Br2ClN9O3
Molecular Weight
681.800000
Exact Mass
681.003690
SMILES
CN1C=NC(=C1C[N+](C)(C)C/C=C/C(=O)NC2=NC=C3C(=C2)C(=NC=N3)NC4=CC(=C(C=C4)Cl)Br)[N+](=O)[O-].[Br-]
InChI
InChI=1S/C24H23BrClN9O3.BrH/c1-33-14-30-24(34(37)38)20(33)12-35(2,3)8-4-5-22(36)32-21-10-16-19(11-27-21)28-13-29-23(16)31-15-6-7-18(26)17(25)9-15;/h4-7,9-11,13-14H,8,12H2,1-3H3,(H-,27,28,29,31,32,36);1H/b5-4+;
InChIKey
WAKIMVYUBWMMHJ-FXRZFVDSSA-N

Computed Properties

Structural Parameters

Heavy atom count
39
Aromatic heavy atom count
21
Fraction Csp3
0.21
Rotatable bonds
9
H-bond acceptors
9
H-bond donors
2
Molar refractivity
148.08
TPSA
140.76

LogP / Solubility

WLOGP
1.6
MLOGP
1.47
XLogP3
1.6
Consensus LogP
1.56
Log S (ESOL)
-4.88
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.31
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.5
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.74

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

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