ID: ALA3317854

Max Phase: Preclinical

Molecular Formula: C21H19N3O3

Molecular Weight: 361.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(C(=O)Nc2cccc(NC(=O)c3cccc(C)c3)c2)ccn1

Standard InChI:  InChI=1S/C21H19N3O3/c1-14-5-3-6-15(11-14)20(25)23-17-7-4-8-18(13-17)24-21(26)16-9-10-22-19(12-16)27-2/h3-13H,1-2H3,(H,23,25)(H,24,26)

Standard InChI Key:  ZOQPJCLETYYEJR-UHFFFAOYSA-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: 361.40

Molecular Weight (Monoisotopic): 361.1426

AlogP: 3.90

#Rotatable Bonds: 5

Polar Surface Area: 80.32

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.20

CX LogP: 3.89

CX LogD: 3.89

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.72

Np Likeness Score: -1.49

References

1. Flaherty DP, Simpson DS, Miller M, Maki BE, Zou B, Shi J, Wu M, McManus OB, Aubé J, Li M, Golden JE..  (2014)  Potent and selective inhibitors of the TASK-1 potassium channel through chemical optimization of a bis-amide scaffold.,  24  (16): [PMID:25017033] [10.1016/j.bmcl.2014.06.032]

Source

Source(1):

• Scientific Literature