ID: ALA3818281

Max Phase: Preclinical

Molecular Formula: C18H24N2O3

Molecular Weight: 316.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(CCCCC(=O)c2noc(C(C)(C)C)n2)cc1

Standard InChI:  InChI=1S/C18H24N2O3/c1-18(2,3)17-19-16(20-23-17)15(21)8-6-5-7-13-9-11-14(22-4)12-10-13/h9-12H,5-8H2,1-4H3

Standard InChI Key:  NKBPQHWNORZABF-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: 316.40

Molecular Weight (Monoisotopic): 316.1787

AlogP: 3.97

#Rotatable Bonds: 7

Polar Surface Area: 65.22

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.82

CX LogD: 4.82

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.57

Np Likeness Score: -0.55

References

1. Mouchlis VD, Limnios D, Kokotou MG, Barbayianni E, Kokotos G, McCammon JA, Dennis EA..  (2016)  Development of Potent and Selective Inhibitors for Group VIA Calcium-Independent Phospholipase A2 Guided by Molecular Dynamics and Structure-Activity Relationships.,  59  (9): [PMID:27087127] [10.1021/acs.jmedchem.6b00377]

Source

Source(1):

• Scientific Literature