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CAS 1850385-64-6 AZD9977 molecular structure lightbox
CAS RN: 1850385-64-6

AZD9977

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  • Product code: starshine_CAS1850385-64-6
  • Purity/Analytical Methods: >99.0%
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1850385-64-6 / 2-[(3S)-7-fluoro-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]-N-methylacetamide

Standard CAS: 1850385-64-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1850385-64-6
Multi CAS
No
Molecular Formula
C20H18FN3O5
Molecular Weight
399.400000
Exact Mass
399.123049
SMILES
CNC(=O)C[C@H]1COC2=C(N1C(=O)C3=CC4=C(C=C3)OCC(=O)N4)C=CC(=C2)F
InChI
InChI=1S/C20H18FN3O5/c1-22-18(25)8-13-9-28-17-7-12(21)3-4-15(17)24(13)20(27)11-2-5-16-14(6-11)23-19(26)10-29-16/h2-7,13H,8-10H2,1H3,(H,22,25)(H,23,26)/t13-/m0/s1
InChIKey
MBKYLPOPYYLTNW-ZDUSSCGKSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
12
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
2
Molar refractivity
101.74
TPSA
96.97

LogP / Solubility

WLOGP
1.7
MLOGP
1.52
XLogP3
1.1
Consensus LogP
1.44
Log S (ESOL)
-3.5
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.06
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.03
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.95

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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