ID: ALA4740139

Max Phase: Preclinical

Molecular Formula: C19H26O3

Molecular Weight: 302.41

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)c1cc(C=O)c([C@@]2(C)CCCC(C)(C)C2=O)cc1O

Standard InChI:  InChI=1S/C19H26O3/c1-12(2)14-9-13(11-20)15(10-16(14)21)19(5)8-6-7-18(3,4)17(19)22/h9-12,21H,6-8H2,1-5H3/t19-/m1/s1

Standard InChI Key:  TUHAXJRKHALZKK-LJQANCHMSA-N

Molecule Features

Natural Product: Yes

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: 302.41

Molecular Weight (Monoisotopic): 302.1882

AlogP: 4.37

#Rotatable Bonds: 3

Polar Surface Area: 54.37

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.72

CX Basic pKa:

CX LogP: 5.47

CX LogD: 5.31

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.84

Np Likeness Score: 1.55

References

1. Martín-Escolano R,Guardia JJ,Martín-Escolano J,Cirauqui N,Fernández A,Rosales MJ,Chahboun R,Sánchez-Moreno M,Alvarez-Manzaneda E,Marín C.  (2020)  In Vivo Biological Evaluation of a Synthetic Royleanone Derivative as a Promising Fast-Acting Trypanocidal Agent by Inducing Mitochondrial-Dependent Necrosis.,  83  (12): [PMID:33253573] [10.1021/acs.jnatprod.0c00651]

Source

Source(1):

• Scientific Literature