ID: ALA3417566

Max Phase: Preclinical

Molecular Formula: C23H32N2O3

Molecular Weight: 384.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCC(C)(C)C1=CC2=C(C(=O)C1=O)c1c(cnn1CC)C(C)(C)O2

Standard InChI:  InChI=1S/C23H32N2O3/c1-7-9-10-11-12-22(3,4)15-13-17-18(21(27)20(15)26)19-16(23(5,6)28-17)14-24-25(19)8-2/h13-14H,7-12H2,1-6H3

Standard InChI Key:  RKOHQJAHFFSOSQ-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 384.52

Molecular Weight (Monoisotopic): 384.2413

AlogP: 4.95

#Rotatable Bonds: 7

Polar Surface Area: 61.19

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.13

CX LogP: 5.24

CX LogD: 5.24

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.38

Np Likeness Score: 0.25

References

1. Morales P, Blasco-Benito S, Andradas C, Gómez-Cañas M, Flores JM, Goya P, Fernández-Ruiz J, Sánchez C, Jagerovic N..  (2015)  Selective, nontoxic CB(2) cannabinoid o-quinone with in vivo activity against triple-negative breast cancer.,  58  (5): [PMID:25671648] [10.1021/acs.jmedchem.5b00078]

Source

Source(1):

• Scientific Literature