ID: ALA5182217

Max Phase: Preclinical

Molecular Formula: C13H14O3

Molecular Weight: 218.25

Representations

Canonical SMILES:  CCCc1ccc(C(=O)/C=C/C(=O)O)cc1

Standard InChI:  InChI=1S/C13H14O3/c1-2-3-10-4-6-11(7-5-10)12(14)8-9-13(15)16/h4-9H,2-3H2,1H3,(H,15,16)/b9-8+

Standard InChI Key:  VMEGIBNGSXIGSV-CMDGGOBGSA-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: 218.25

Molecular Weight (Monoisotopic): 218.0943

AlogP: 2.46

#Rotatable Bonds: 5

Polar Surface Area: 54.37

Molecular Species: ACID

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.26

CX Basic pKa:

CX LogP: 3.12

CX LogD: -0.32

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.61

Np Likeness Score: 0.10

References

1. Kudo Y, Endo S, Fujita M, Ota A, Kamatari YO, Tanaka Y, Ishikawa T, Ikeda H, Okada T, Toyooka N, Fujimoto N, Matsunaga T, Ikari A..  (2022)  Discovery and Structure-Based Optimization of Novel Atg4B Inhibitors for the Treatment of Castration-Resistant Prostate Cancer.,  65  (6.0): [PMID:35244402] [10.1021/acs.jmedchem.1c02113]

Source

Source(1):

• Scientific Literature