ID: ALA4759621

Max Phase: Preclinical

Molecular Formula: C32H51NO3

Molecular Weight: 497.76

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCCCCCCCCC(=O)O/N=C1/C[C@H]2C(C)(C)CCC[C@]2(C)C(CCc2ccoc2)=C1C

Standard InChI:  InChI=1S/C32H51NO3/c1-6-7-8-9-10-11-12-13-14-16-30(34)36-33-28-23-29-31(3,4)20-15-21-32(29,5)27(25(28)2)18-17-26-19-22-35-24-26/h19,22,24,29H,6-18,20-21,23H2,1-5H3/b33-28-/t29-,32+/m0/s1

Standard InChI Key:  QEKBCWHEVAXWCO-NDUJNGQBSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 497.76

Molecular Weight (Monoisotopic): 497.3869

AlogP: 9.59

#Rotatable Bonds: 14

Polar Surface Area: 51.80

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 2.25

CX LogP: 10.03

CX LogD: 10.03

Aromatic Rings: 1

Heavy Atoms: 36

QED Weighted: 0.15

Np Likeness Score: 1.34

References

1. González-Cofrade L,Oramas-Royo S,Cuadrado I,Amesty Á,Hortelano S,Estevez-Braun A,de Las Heras B.  (2020)  Dehydrohispanolone Derivatives Attenuate the Inflammatory Response through the Modulation of Inflammasome Activation.,  83  (7.0): [PMID:32584575] [10.1021/acs.jnatprod.0c00200]

Source

Source(1):

• Scientific Literature