(E)-4-(4-Nonadecylphenyl)-4-oxobut-2-enoic Acid

ID: ALA5171371

Chembl Id: CHEMBL5171371

PubChem CID: 168269464

Max Phase: Preclinical

Molecular Formula: C29H46O3

Molecular Weight: 442.68

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCCCCCCCc1ccc(C(=O)/C=C/C(=O)O)cc1

Standard InChI:  InChI=1S/C29H46O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-20-22-27(23-21-26)28(30)24-25-29(31)32/h20-25H,2-19H2,1H3,(H,31,32)/b25-24+

Standard InChI Key:  YDXNAHGNJVBWFQ-OCOZRVBESA-N

Alternative Forms

1. Parent:

   

   ALA5171371

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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

Calculated Properties

Molecular Weight: 442.68

Molecular Weight (Monoisotopic): 442.3447

AlogP: 8.70

#Rotatable Bonds: 21

Polar Surface Area: 54.37

Molecular Species: ACID

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.26

CX Basic pKa: ┄

CX LogP: 10.23

CX LogD: 6.79

Aromatic Rings: 1

Heavy Atoms: 32

QED Weighted: 0.12

Np Likeness Score: 0.19

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