ID: ALA368275

Max Phase: Preclinical

Molecular Formula: C21H21NO5

Molecular Weight: 367.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C(c1ccc(Oc2ccccc2)cc1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O

Standard InChI:  InChI=1S/C21H21NO5/c1-13(18-12-22-20(21(25)26)17(18)11-19(23)24)14-7-9-16(10-8-14)27-15-5-3-2-4-6-15/h2-10,17-18,20,22H,1,11-12H2,(H,23,24)(H,25,26)/t17-,18+,20-/m0/s1

Standard InChI Key:  INLUSRXWMDDOKK-NSHGMRRFSA-N

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

Properties

Molecular Weight: 367.40

Molecular Weight (Monoisotopic): 367.1420

AlogP: 3.26

#Rotatable Bonds: 7

Polar Surface Area: 95.86

Molecular Species: ZWITTERION

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 1.38

CX Basic pKa: 11.60

CX LogP: 0.40

CX LogD: -2.66

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.70

Np Likeness Score: 0.56

References

1. Cantrell BE, Zimmerman DM, Monn JA, Kamboj RK, Hoo KH, Tizzano JP, Pullar IA, Farrell LN, Bleakman D..  (1996)  Synthesis of a series of aryl kainic acid analogs and evaluation in cells stably expressing the kainate receptor humGluR6.,  39  (19): [PMID:8809152] [10.1021/jm960155a]

Source

Source(1):

• Scientific Literature