CAS RN: 1311385-32-6
MGlu2 agonist
Product Availability
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2 package records1 with current stock2 grade groups
- Product code: starshine_CAS1311385-32-6
- Purity/Analytical Methods: >99.0%
1311385-32-6 / (1R,2S,4R,5R,6R)-2-[[(2S)-2-aminopropanoyl]amino]-4-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid;azane;hydrate
Basic Information
CAS
1311385-32-6
Multi CAS
No
Molecular Formula
C13H22N6O6S
Molecular Weight
390.420000
Exact Mass
390.132154
SMILES
C[C@@H](C(=O)N[C@]1(C[C@H]([C@@H]2[C@H]1[C@H]2C(=O)O)SC3=NC=NN3)C(=O)O)N.N.O
InChI
InChI=1S/C13H17N5O5S.H3N.H2O/c1-4(14)9(19)17-13(11(22)23)2-5(24-12-15-3-16-18-12)6-7(8(6)13)10(20)21;;/h3-8H,2,14H2,1H3,(H,17,19)(H,20,21)(H,22,23)(H,15,16,18);1H3;1H2/t4-,5+,6-,7-,8-,13-;;/m0../s1
InChIKey
FICWTZOQUXUYOK-AHKKVLALSA-N
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
5
Fraction Csp3
0.62
Rotatable bonds
6
H-bond acceptors
8
H-bond donors
6
Molar refractivity
89.55
TPSA
237.79
LogP / Solubility
WLOGP
-1.76
MLOGP
-1.53
XLogP3
-1.76
Consensus LogP
-1.68
Log S (ESOL)
-0.9
Class (ESOL)
Very soluble
Log S (Ali)
-1.49
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.46
Class (SILICOS-IT)
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)
-6.35
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5.5
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