N-(4-tert-Butyl-3,6-dioxo-1,4-cyclohexadien-1-yl)-beta-alanine

ID: ALA3628564

Chembl Id: CHEMBL3628564

PubChem CID: 122193561

Max Phase: Preclinical

Molecular Formula: C13H17NO4

Molecular Weight: 251.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)C1=CC(=O)C=C(NCCC(=O)O)C1=O

Standard InChI:  InChI=1S/C13H17NO4/c1-13(2,3)9-6-8(15)7-10(12(9)18)14-5-4-11(16)17/h6-7,14H,4-5H2,1-3H3,(H,16,17)

Standard InChI Key:  XPQVFFNWPVCHRX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3628564

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Molecule Features

Natural Product: No

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

Calculated Properties

Molecular Weight: 251.28

Molecular Weight (Monoisotopic): 251.1158

AlogP: 1.06

#Rotatable Bonds: 4

Polar Surface Area: 83.47

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.43

CX Basic pKa:

CX LogP: 1.44

CX LogD: -1.42

Aromatic Rings: 0

Heavy Atoms: 18

QED Weighted: 0.73

Np Likeness Score: 0.62

References

1. Vilipić J, Novaković I, Stanojković T, Matić I, Šegan D, Kljajić Z, Sladić D..  (2015)  Synthesis and biological activity of amino acid derivatives of avarone and its model compound.,  23  (21): [PMID:26476666] [10.1016/j.bmc.2015.09.044]

Source

Source(1):

• Scientific Literature