ID: ALA5269129

Max Phase: Preclinical

Molecular Formula: C13H18N2O3

Molecular Weight: 250.30

Representations

Canonical SMILES:  CCCC(=O)OCCc1ccc(N/C=N/O)cc1

Standard InChI:  InChI=1S/C13H18N2O3/c1-2-3-13(16)18-9-8-11-4-6-12(7-5-11)14-10-15-17/h4-7,10,17H,2-3,8-9H2,1H3,(H,14,15)

Standard InChI Key:  QYCOKGIAQUHAOH-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: 250.30

Molecular Weight (Monoisotopic): 250.1317

AlogP: 2.40

#Rotatable Bonds: 7

Polar Surface Area: 70.92

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.51

CX Basic pKa: 2.22

CX LogP: 2.28

CX LogD: 2.28

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.26

Np Likeness Score: -0.30

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