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CAS 1799824-08-0 E-7386 molecular structure lightbox
CAS RN: 1799824-08-0

E-7386

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  • Product code: starshine_CAS1799824-08-0
  • Purity/Analytical Methods: >99.0%
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1799824-08-0 / (6S,9aS)-N-benzyl-8-[[6-[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]methyl]-6-[(2-fluoro-4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

Standard CAS: 1799824-08-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1799824-08-0
Multi CAS
No
Molecular Formula
C39H48FN9O4
Molecular Weight
725.900000
Exact Mass
725.381329
SMILES
CCN1CCN(CC1)C2CN(C2)C3=CC=CC(=N3)CN4C[C@H]5N([C@H](C4=O)CC6=C(C=C(C=C6)O)F)C(=O)CN(N5C(=O)NCC7=CC=CC=C7)CC=C
InChI
InChI=1S/C39H48FN9O4/c1-3-15-47-27-37(51)48-34(20-29-13-14-32(50)21-33(29)40)38(52)46(26-36(48)49(47)39(53)41-22-28-9-6-5-7-10-28)23-30-11-8-12-35(42-30)45-24-31(25-45)44-18-16-43(4-2)17-19-44/h3,5-14,21,31,34,36,50H,1,4,15-20,22-27H2,2H3,(H,41,53)/t34-,36-/m0/s1
InChIKey
ZGNKNLOBYFTGRG-GIWKVKTRSA-N

Computed Properties

Structural Parameters

Heavy atom count
53
Aromatic heavy atom count
18
Fraction Csp3
0.44
Rotatable bonds
11
H-bond acceptors
9
H-bond donors
2
Molar refractivity
197.82
TPSA
119.04

LogP / Solubility

WLOGP
2.49
MLOGP
2.25
XLogP3
3.4
Consensus LogP
2.71
Log S (ESOL)
-5.43
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.31
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.76
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
No
Log Kp (skin permeation)
-5.38

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7

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