ID: ALA2069773

Max Phase: Preclinical

Molecular Formula: C26H22N2O6

Molecular Weight: 458.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc([C@H]2[C@H]3C(=O)N(c4ccc(C(=O)O)cc4)C(=O)[C@H]3ON2c2ccc(C)cc2)cc1

Standard InChI:  InChI=1S/C26H22N2O6/c1-15-3-9-19(10-4-15)28-22(16-7-13-20(33-2)14-8-16)21-23(34-28)25(30)27(24(21)29)18-11-5-17(6-12-18)26(31)32/h3-14,21-23H,1-2H3,(H,31,32)/t21-,22+,23+/m1/s1

Standard InChI Key:  AZMMBQCCOVAAAZ-VJBWXMMDSA-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: 458.47

Molecular Weight (Monoisotopic): 458.1478

AlogP: 3.75

#Rotatable Bonds: 5

Polar Surface Area: 96.38

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.02

CX Basic pKa:

CX LogP: 4.35

CX LogD: 1.18

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.58

Np Likeness Score: -0.74

References

1. Anand P, Singh B..  (2012)  Synthesis and evaluation of novel 4-[(3H,3aH,6aH)-3-phenyl)-4,6-dioxo-2-phenyldihydro-2H-pyrrolo[3,4-d]isoxazol-5(3H,6H,6aH)-yl]benzoic acid derivatives as potent acetylcholinesterase inhibitors and anti-amnestic agents.,  20  (1): [PMID:22172310] [10.1016/j.bmc.2011.05.027]

Source

Source(1):

• Scientific Literature