2-Hydroxy-5-(phenylamino)-3-undecylcyclohexa-2,5-diene-1,4-dione

ID: ALA5272857

Chembl Id: CHEMBL5272857

Max Phase: Preclinical

Molecular Formula: C23H31NO3

Molecular Weight: 369.51

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCC1=C(O)C(=O)C=C(Nc2ccccc2)C1=O

Standard InChI:  InChI=1S/C23H31NO3/c1-2-3-4-5-6-7-8-9-13-16-19-22(26)20(17-21(25)23(19)27)24-18-14-11-10-12-15-18/h10-12,14-15,17,24,27H,2-9,13,16H2,1H3

Standard InChI Key:  DVFYDBHWMFDZDC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5272857

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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: 369.51

Molecular Weight (Monoisotopic): 369.2304

AlogP: 5.87

#Rotatable Bonds: 12

Polar Surface Area: 66.40

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.06

CX Basic pKa:

CX LogP: 6.26

CX LogD: 4.91

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.36

Np Likeness Score: 0.85

References

1. Martín-Acosta P, Cuadrado I, González-Cofrade L, Pestano R, Hortelano S, de Las Heras B, Estévez-Braun A..  (2023)  Synthesis of Quinoline and Dihydroquinoline Embelin Derivatives as Cardioprotective Agents.,  86  (2.0): [PMID:36749898] [10.1021/acs.jnatprod.2c00924]

Source

Source(1):

• Scientific Literature