CAS RN: 1001404-83-6
AAI-101
Product Availability
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8 package records8 with current stock2 grade groups
- Product code: starshine_CAS1001404-83-6
- Purity/Analytical Methods: >99.0%
1001404-83-6 / (2S,3S,5R)-3-methyl-3-[(3-methyltriazol-3-ium-1-yl)methyl]-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
Enmetazobactam | AAI-101 | OCID-5090
Basic Information
CAS
1001404-83-6
Multi CAS
Yes
Molecular Formula
C11H14N4O5S
Molecular Weight
314.320000
Exact Mass
314.068491
SMILES
C[C@@]1([C@@H](N2[C@H](S1(=O)=O)CC2=O)C(=O)[O-])CN3C=C[N+](=N3)C
InChI
InChI=1S/C11H14N4O5S/c1-11(6-14-4-3-13(2)12-14)9(10(17)18)15-7(16)5-8(15)21(11,19)20/h3-4,8-9H,5-6H2,1-2H3/t8-,9+,11+/m1/s1
InChIKey
HFZITXBUTWITPT-YWVKMMECSA-N
Synonyms
Enmetazobactam
AAI-101
OCID-5090
80VUN7L00C
(2S,3S,5R)-3-Methyl-3-[(3-methyltriazol-3-ium-1-yl)methyl]-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
5
Fraction Csp3
0.64
Rotatable bonds
3
H-bond acceptors
7
Molar refractivity
64.77
TPSA
116.28
LogP / Solubility
WLOGP
-3.43
MLOGP
-3
XLogP3
-0.6
Consensus LogP
-2.34
Log S (ESOL)
0.39
Class (ESOL)
Highly soluble
Log S (Ali)
0.34
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.78
Class (SILICOS-IT)
Highly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-7.07
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
4
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