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CAS 455264-31-0 N-(2-Bromo-3-oxospiro[3.5]non-1-en-1-yl)-4-(2,7-naphthyridin-1-ylamino)-L-phenylalanine molecular structure lightbox
CAS RN: 455264-31-0

N-(2-Bromo-3-oxospiro[3.5]non-1-en-1-yl)-4-(2,7-naphthyridin-1-ylamino)-L-phenylalanine

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251214 5mg / 10mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS455264-31-0
  • Purity/Analytical Methods: >99.0%
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455264-31-0 / (2S)-2-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-(2,7-naphthyridin-1-ylamino)phenyl]propanoic acid

Standard CAS: 455264-31-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
455264-31-0
Multi CAS
Yes
Molecular Formula
BC26H25O3Rn4
Molecular Weight
521.400000
Exact Mass
520.111000
InChI
InChI=1S/C26H25BrN4O3/c27-21-22(26(23(21)32)10-2-1-3-11-26)31-20(25(33)34)14-16-4-6-18(7-5-16)30-24-19-15-28-12-8-17(19)9-13-29-24/h4-9,12-13,15,20,31H,1-3,10-11,14H2,(H,29,30)(H,33,34)/t20-/m0/s1
InChIKey
KYHVWHYLKOHLKA-FQEVSTJZSA-N

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
16
Fraction Csp3
0.31
Rotatable bonds
7
H-bond acceptors
6
H-bond donors
3
Molar refractivity
134
TPSA
104.21

LogP / Solubility

WLOGP
5.1
MLOGP
4.53
XLogP3
5.4
Consensus LogP
5.01
Log S (ESOL)
-6.17
Class (ESOL)
Insoluble
Log S (Ali)
-7.52
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.12
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.28

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Leadlikeness
No
Synthetic Accessibility
5

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