ID: ALA5280955

Max Phase: Preclinical

Molecular Formula: C30H35NO3

Molecular Weight: 457.61

Representations

Canonical SMILES:  CCCCCCCCCCCC1=C(O)C(=O)C2=C(Nc3ccccc3C2c2ccccc2)C1=O

Standard InChI:  InChI=1S/C30H35NO3/c1-2-3-4-5-6-7-8-9-13-19-23-28(32)27-26(30(34)29(23)33)25(21-16-11-10-12-17-21)22-18-14-15-20-24(22)31-27/h10-12,14-18,20,25,31,33H,2-9,13,19H2,1H3

Standard InChI Key:  IRUYODHGOYFHEK-UHFFFAOYSA-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: 457.61

Molecular Weight (Monoisotopic): 457.2617

AlogP: 7.38

#Rotatable Bonds: 11

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: 5.86

CX Basic pKa:

CX LogP: 7.68

CX LogD: 6.14

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.27

Np Likeness Score: 0.55

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