ID: ALA5273608

Max Phase: Preclinical

Molecular Formula: C12H16N2O3

Molecular Weight: 236.27

Representations

Canonical SMILES:  O=C(O)CCCCc1ccc(N/C=N/O)cc1

Standard InChI:  InChI=1S/C12H16N2O3/c15-12(16)4-2-1-3-10-5-7-11(8-6-10)13-9-14-17/h5-9,17H,1-4H2,(H,13,14)(H,15,16)

Standard InChI Key:  LHPOVVQKJTZQCB-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: 236.27

Molecular Weight (Monoisotopic): 236.1161

AlogP: 2.31

#Rotatable Bonds: 7

Polar Surface Area: 81.92

Molecular Species: ACID

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.71

CX Basic pKa: 2.42

CX LogP: 2.14

CX LogD: -0.49

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.22

Np Likeness Score: -0.16

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