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CAS 649735-63-7 Brivanib alaninate molecular structure lightbox
CAS RN: 649735-63-7

Brivanib alaninate

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4 package records3 with current stock2 grade groups
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  • Product code: starshine_CAS649735-63-7
  • Purity/Analytical Methods: >99.0%
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649735-63-7 / [(2R)-1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-yl] (2S)-2-aminopropanoate

Standard CAS: 649735-63-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
649735-63-7
Multi CAS
Yes
Molecular Formula
C22FH24N5O4
Molecular Weight
441.500000
Exact Mass
441.181232
InChI
InChI=1S/C22H24FN5O4/c1-11-7-15-16(27-11)5-6-17(19(15)23)32-21-20-13(3)18(8-28(20)26-10-25-21)30-9-12(2)31-22(29)14(4)24/h5-8,10,12,14,27H,9,24H2,1-4H3/t12-,14+/m1/s1
InChIKey
LTEJRLHKIYCEOX-OCCSQVGLSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
18
Fraction Csp3
0.32
Rotatable bonds
7
H-bond acceptors
8
H-bond donors
2
Molar refractivity
115.49
TPSA
116.76

LogP / Solubility

WLOGP
3.42
MLOGP
3.04
XLogP3
3.1
Consensus LogP
3.19
Log S (ESOL)
-4.68
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.65
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.21
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.99

Drug-likeness / Medicinal Chemistry

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

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