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CAS 1214261-78-5 L-Phenylalanine,N-(2-broMo-3-oxospiro[3.5]non-1-en-1-yl)-4-(2,7-naphthyridin-1-ylaMino)-,ethyl ester,sulfate (2:1 molecular structure lightbox
CAS RN: 1214261-78-5

L-Phenylalanine,N-(2-broMo-3-oxospiro[3.5]non-1-en-1-yl)-4-(2,7-naphthyridin-1-ylaMino)-,ethyl ester,sulfate (2:1

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  • Product code: starshine_CAS1214261-78-5
  • Purity/Analytical Methods: >99.0%
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1214261-78-5 / ethyl (2S)-2-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-(2,7-naphthyridin-1-ylamino)phenyl]propanoate;sulfuric acid

Standard CAS: 1214261-78-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1214261-78-5
Multi CAS
No
Molecular Formula
C28H31BrN4O7S
Molecular Weight
647.500000
Exact Mass
646.109680
SMILES
CCOC(=O)[C@H](CC1=CC=C(C=C1)NC2=NC=CC3=C2C=NC=C3)NC4=C(C(=O)C45CCCCC5)Br.OS(=O)(=O)O
InChI
InChI=1S/C28H29BrN4O3.H2O4S/c1-2-36-27(35)22(33-24-23(29)25(34)28(24)12-4-3-5-13-28)16-18-6-8-20(9-7-18)32-26-21-17-30-14-10-19(21)11-15-31-26;1-5(2,3)4/h6-11,14-15,17,22,33H,2-5,12-13,16H2,1H3,(H,31,32);(H2,1,2,3,4)/t22-;/m0./s1
InChIKey
YAMQWVIKICWIKQ-FTBISJDPSA-N

Computed Properties

Structural Parameters

Heavy atom count
41
Aromatic heavy atom count
16
Fraction Csp3
0.36
Rotatable bonds
8
H-bond acceptors
9
H-bond donors
4
Molar refractivity
157.18
TPSA
167.81

LogP / Solubility

WLOGP
4.92
MLOGP
4.39
XLogP3
4.92
Consensus LogP
4.74
Log S (ESOL)
-6.72
Class (ESOL)
Insoluble
Log S (Ali)
-8.43
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.92
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
-3.17

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
6.5

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