ID: ALA177627

Max Phase: Preclinical

Molecular Formula: C26H31NO5

Molecular Weight: 437.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C(c1ccc(OCCCCCc2ccccc2)cc1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O

Standard InChI:  InChI=1S/C26H31NO5/c1-18(23-17-27-25(26(30)31)22(23)16-24(28)29)20-11-13-21(14-12-20)32-15-7-3-6-10-19-8-4-2-5-9-19/h2,4-5,8-9,11-14,22-23,25,27H,1,3,6-7,10,15-17H2,(H,28,29)(H,30,31)/t22-,23+,25-/m0/s1

Standard InChI Key:  KQZLIJXFHUULGQ-ARNLJNQMSA-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: 437.54

Molecular Weight (Monoisotopic): 437.2202

AlogP: 4.26

#Rotatable Bonds: 12

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: 1.41

CX Basic pKa: 11.61

CX LogP: 2.09

CX LogD: -0.95

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.43

Np Likeness Score: 0.49

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