ID: ALA3425919

Max Phase: Preclinical

Molecular Formula: C19H30O3

Molecular Weight: 306.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCC/C=C\CCCCc1cc(O)cc(OC)c1O

Standard InChI:  InChI=1S/C19H30O3/c1-3-4-5-6-7-8-9-10-11-12-13-16-14-17(20)15-18(22-2)19(16)21/h8-9,14-15,20-21H,3-7,10-13H2,1-2H3/b9-8-

Standard InChI Key:  MJDNVWFVNPSPLB-HJWRWDBZSA-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: 306.45

Molecular Weight (Monoisotopic): 306.2195

AlogP: 5.35

#Rotatable Bonds: 11

Polar Surface Area: 49.69

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.00

CX Basic pKa:

CX LogP: 6.25

CX LogD: 6.25

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.33

Np Likeness Score: 1.43

References

1. Hong Y, Sengupta S, Hur W, Sim T..  (2015)  Identification of Novel ROS Inducers: Quinone Derivatives Tethered to Long Hydrocarbon Chains.,  58  (9): [PMID:25826398] [10.1021/jm501846y]

Source

Source(1):

• Scientific Literature