ID: ALA5278528

Max Phase: Preclinical

Molecular Formula: C18H25N3O2

Molecular Weight: 315.42

Representations

Canonical SMILES:  CCCCOc1ccc(C(=O)Nc2cc(C(C)(C)C)[nH]n2)cc1

Standard InChI:  InChI=1S/C18H25N3O2/c1-5-6-11-23-14-9-7-13(8-10-14)17(22)19-16-12-15(20-21-16)18(2,3)4/h7-10,12H,5-6,11H2,1-4H3,(H2,19,20,21,22)

Standard InChI Key:  WAZWXARYMRMJTH-UHFFFAOYSA-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: 315.42

Molecular Weight (Monoisotopic): 315.1947

AlogP: 4.14

#Rotatable Bonds: 6

Polar Surface Area: 67.01

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.84

CX Basic pKa: 1.95

CX LogP: 4.60

CX LogD: 4.60

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.79

Np Likeness Score: -1.26

References

1. Kiyeleko S, Hocine S, Mautino G, Kuenemann M, Nawrotek A, Miallau L, Vuillard LM, Mirguet O, Kotschy A, Hanessian S..  (2022)  Targeting non-alcoholic fatty liver disease: Design, X-ray co-crystal structure and synthesis of 'first-in-kind' inhibitors of serine/threonine kinase25.,  75  [PMID:36030002] [10.1016/j.bmcl.2022.128950]

Source

Source(1):

• Scientific Literature