ID: ALA5269577

Max Phase: Preclinical

Molecular Formula: C30H32ClNO3

Molecular Weight: 490.04

Representations

Canonical SMILES:  CCCCCCCCCCCC1=C(O)C(=O)c2c(nc3ccccc3c2-c2ccc(Cl)cc2)C1=O

Standard InChI:  InChI=1S/C30H32ClNO3/c1-2-3-4-5-6-7-8-9-10-14-23-28(33)27-26(30(35)29(23)34)25(20-16-18-21(31)19-17-20)22-13-11-12-15-24(22)32-27/h11-13,15-19,34H,2-10,14H2,1H3

Standard InChI Key:  RZGCFRWXWHQKAA-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: 490.04

Molecular Weight (Monoisotopic): 489.2071

AlogP: 8.67

#Rotatable Bonds: 11

Polar Surface Area: 67.26

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 5.38

CX Basic pKa: 1.48

CX LogP: 8.61

CX LogD: 6.60

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.27

Np Likeness Score: 0.27

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