ID: ALA3425913

Max Phase: Preclinical

Molecular Formula: C24H40O3

Molecular Weight: 376.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCC/C=C\CCCCCCCCCc1cc(O)cc(OC)c1O

Standard InChI:  InChI=1S/C24H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19-22(25)20-23(27-2)24(21)26/h8-9,19-20,25-26H,3-7,10-18H2,1-2H3/b9-8-

Standard InChI Key:  BDWQNYPENCTULP-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: 376.58

Molecular Weight (Monoisotopic): 376.2977

AlogP: 7.30

#Rotatable Bonds: 16

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: 8.47

CX LogD: 8.47

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.18

Np Likeness Score: 1.16

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