ID: ALA5185650

Max Phase: Preclinical

Molecular Formula: C29H33N3O4

Molecular Weight: 487.60

Representations

Canonical SMILES:  COc1ccc2c(c1)[C@@H](NC(=O)OCc1ccccc1)[C@H](C)[C@@H](c1ccccc1)N2C(=O)NC(C)C

Standard InChI:  InChI=1S/C29H33N3O4/c1-19(2)30-28(33)32-25-16-15-23(35-4)17-24(25)26(20(3)27(32)22-13-9-6-10-14-22)31-29(34)36-18-21-11-7-5-8-12-21/h5-17,19-20,26-27H,18H2,1-4H3,(H,30,33)(H,31,34)/t20-,26-,27-/m0/s1

Standard InChI Key:  RXCJIHABHLUPJA-RZDWPUGNSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 487.60

Molecular Weight (Monoisotopic): 487.2471

AlogP: 5.98

#Rotatable Bonds: 6

Polar Surface Area: 79.90

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.89

CX Basic pKa:

CX LogP: 5.08

CX LogD: 5.08

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.45

Np Likeness Score: -0.44

References

1. Hernandez CC, Tarfa RA, Miguel I Limcaoco J, Liu R, Mondal P, Hill C, Keith Duncan R, Tzounopoulos T, Stephenson CRJ, O'Meara MJ, Wipf P..  (2022)  Development of an automated screen for Kv7.2 potassium channels and discovery of a new agonist chemotype.,  71  [PMID:35671848] [10.1016/j.bmcl.2022.128841]

Source

Source(1):

• Scientific Literature