ID: ALA5203135

Max Phase: Preclinical

Molecular Formula: C17H22N4O2

Molecular Weight: 314.39

Representations

Canonical SMILES:  CC(=O)N[C@H]1CC[C@H](COc2ccc(-c3ccn[nH]3)nc2)CC1

Standard InChI:  InChI=1S/C17H22N4O2/c1-12(22)20-14-4-2-13(3-5-14)11-23-15-6-7-16(18-10-15)17-8-9-19-21-17/h6-10,13-14H,2-5,11H2,1H3,(H,19,21)(H,20,22)/t13-,14-

Standard InChI Key:  UCOQDYPCTGWSRE-HDJSIYSDSA-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: 314.39

Molecular Weight (Monoisotopic): 314.1743

AlogP: 2.55

#Rotatable Bonds: 5

Polar Surface Area: 79.90

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.77

CX Basic pKa: 3.27

CX LogP: 1.29

CX LogD: 1.29

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.89

Np Likeness Score: -1.42

References

1. Kawamura M, Kobashi Y, Tanaka H, Bohno-Mikami A, Hamada M, Ito Y, Hirata T, Ohara H, Kojima N, Koretsune H, Gunji E, Fukunaga T, Inatani S, Hasegawa Y, Suzuki A, Takahashi T, Kakinuma H..  (2022)  Discovery of Novel Pyrazolylpyridine Derivatives for 20-Hydroxyeicosatetraenoic Acid Synthase Inhibitors with Selective CYP4A11/4F2 Inhibition.,  65  (21.0): [PMID:36318660] [10.1021/acs.jmedchem.2c01089]

Source

Source(1):

• Scientific Literature