CAS RN: 1622849-43-7
GSK3145095
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7 package records3 with current stock3 grade groups
- Product code: starshine_CAS1622849-43-7
- Purity/Analytical Methods: >99.0%
1622849-43-7 / 5-benzyl-N-[(3S)-7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
Basic Information
CAS
1622849-43-7
Multi CAS
No
Molecular Formula
C20H17F2N5O2
Molecular Weight
397.400000
Exact Mass
397.135031
SMILES
C1CC2=C(C(=CC(=C2)F)F)NC(=O)[C@H]1NC(=O)C3=NNC(=N3)CC4=CC=CC=C4
InChI
InChI=1S/C20H17F2N5O2/c21-13-9-12-6-7-15(19(28)25-17(12)14(22)10-13)23-20(29)18-24-16(26-27-18)8-11-4-2-1-3-5-11/h1-5,9-10,15H,6-8H2,(H,23,29)(H,25,28)(H,24,26,27)/t15-/m0/s1
InChIKey
ATQAGKAMBISZQM-HNNXBMFYSA-N
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
17
Fraction Csp3
0.2
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
3
Molar refractivity
100.19
TPSA
99.77
LogP / Solubility
WLOGP
2.36
MLOGP
2.1
XLogP3
3.1
Consensus LogP
2.52
Log S (ESOL)
-3.96
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.52
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.68
Class (SILICOS-IT)
Slightly soluble
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
No
Log Kp (skin permeation)
-3.47
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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