ID: ALA21932

Max Phase: Preclinical

Molecular Formula: C8H8O3

Molecular Weight: 152.15

Molecule Type: Small molecule

Representations

Synonyms (4): 4-Methoxy-Benzoic Acid | 4-Methoxybenzoate | 4-Methoxybenzoic Acid | P-Methoxybenzoic Acid
Synonyms from Alternative Forms(4):

Canonical SMILES:  COc1ccc(C(=O)O)cc1

Standard InChI:  InChI=1S/C8H8O3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)

Standard InChI Key:  ZEYHEAKUIGZSGI-UHFFFAOYSA-N

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 152.15

Molecular Weight (Monoisotopic): 152.0473

AlogP: 1.39

#Rotatable Bonds: 2

Polar Surface Area: 46.53

Molecular Species: ACID

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.37

CX Basic pKa:

CX LogP: 1.47

CX LogD: -1.44

Aromatic Rings: 1

Heavy Atoms: 11

QED Weighted: 0.70

Np Likeness Score: -0.17

References

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14. Ju Y, He L, Zhou Y, Yang T, Sun K, Song R, Yang Y, Li C, Sang Z, Bao R, Luo Y..  (2020)  Discovery of Novel Peptidomimetic Boronate ClpP Inhibitors with Noncanonical Enzyme Mechanism as Potent Virulence Blockers in Vitro and in Vivo.,  63  (6): [PMID:32031798] [10.1021/acs.jmedchem.9b01746]

15. Seo YH, Kang SY, Shin JS, Ryu SM, Lee AY, Choi G, Moon BC, Jang DS, Shim SH, Lee D, Lee KT, Lee J..  (2019)  Chemical Constituents from the Aerial Parts of Agastache rugosa and Their Inhibitory Activities on Prostaglandin E₂ Production in Lipopolysaccharide-Treated RAW 264.7 Macrophages.,  82  (12): [PMID:31747281] [10.1021/acs.jnatprod.9b00697]

16.  (2012)  Flavan-3-ol containing foodstuffs, 

17. Oyama T, Takahashi S, Yoshimori A, Yamamoto T, Sato A, Kamiya T, Abe H, Abe T, Tanuma SI..  (2016)  Discovery of a new type of scaffold for the creation of novel tyrosinase inhibitors.,  24  (18): [PMID:27507110] [10.1016/j.bmc.2016.07.060]

Source

Source(2):

• Scientific Literature
• Patent Bioactivity Data