ID: ALA5289318

Max Phase: Preclinical

Molecular Formula: C14H20N2O3

Molecular Weight: 264.32

Representations

Canonical SMILES:  CCOC(=O)CCCc1ccc(N/C=N/OC)cc1

Standard InChI:  InChI=1S/C14H20N2O3/c1-3-19-14(17)6-4-5-12-7-9-13(10-8-12)15-11-16-18-2/h7-11H,3-6H2,1-2H3,(H,15,16)

Standard InChI Key:  NBXKQQXWZULUMR-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: 264.32

Molecular Weight (Monoisotopic): 264.1474

AlogP: 2.57

#Rotatable Bonds: 8

Polar Surface Area: 59.92

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.69

CX LogP: 2.58

CX LogD: 2.58

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.34

Np Likeness Score: -0.58

References

1. Yuan Y, Yao H, Zhou M, Ma X, Zhou Y, Xu J, Niu M, Yin J, Zheng L, Xu S..  (2022)  Identification of a Novel Potent CYP4Z1 Inhibitor Attenuating the Stemness of Breast Cancer Cells through Lead Optimization.,  65  (23.0): [PMID:36414390] [10.1021/acs.jmedchem.2c01320]

Source

Source(1):

• Scientific Literature