(S)-2-Amino-3-(5-(2-(3-(aminomethyl)benzyl)-2H-tetrazol-5-yl)-3-hydroxyisoxazol-4-yl)propanoic Acid

ID: ALA3786901

Chembl Id: CHEMBL3786901

PubChem CID: 118704914

Max Phase: Preclinical

Molecular Formula: C15H17N7O4

Molecular Weight: 359.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NCc1cccc(Cn2nnc(-c3onc(O)c3C[C@H](N)C(=O)O)n2)c1

Standard InChI:  InChI=1S/C15H17N7O4/c16-6-8-2-1-3-9(4-8)7-22-19-13(18-21-22)12-10(14(23)20-26-12)5-11(17)15(24)25/h1-4,11H,5-7,16-17H2,(H,20,23)(H,24,25)/t11-/m0/s1

Standard InChI Key:  RVAKWTBISFVYTO-NSHDSACASA-N

Alternative Forms

1. Parent:

   

   ALA3786901

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 359.35

Molecular Weight (Monoisotopic): 359.1342

AlogP: -0.50

#Rotatable Bonds: 7

Polar Surface Area: 179.20

Molecular Species: ZWITTERION

HBA: 10

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 11

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 1.76

CX Basic pKa: 9.26

CX LogP: -3.50

CX LogD: -3.69

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.43

Np Likeness Score: -1.01

References

1. Wang SY, Larsen Y, Navarrete CV, Jensen AA, Nielsen B, Al-Musaed A, Frydenvang K, Kastrup JS, Pickering DS, Clausen RP..  (2016)  Tweaking Subtype Selectivity and Agonist Efficacy at (S)-2-Amino-3-(3-hydroxy-5-methyl-isoxazol-4-yl)propionic acid (AMPA) Receptors in a Small Series of BnTetAMPA Analogues.,  59  (5): [PMID:26862980] [10.1021/acs.jmedchem.5b01982]

Source

Source(1):

• Scientific Literature