ID: ALA4080867

Max Phase: Preclinical

Molecular Formula: C26H46N4O

Molecular Weight: 430.68

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCCCCCCCCc1nc(N2CCC2)nc(N2CCC2)c1O

Standard InChI:  InChI=1S/C26H46N4O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-23-24(31)25(29-19-16-20-29)28-26(27-23)30-21-17-22-30/h31H,2-22H2,1H3

Standard InChI Key:  UDBKQKWHAZVWCX-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: 430.68

Molecular Weight (Monoisotopic): 430.3672

AlogP: 6.63

#Rotatable Bonds: 17

Polar Surface Area: 52.49

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.64

CX Basic pKa: 7.45

CX LogP: 8.07

CX LogD: 7.75

Aromatic Rings: 1

Heavy Atoms: 31

QED Weighted: 0.28

Np Likeness Score: -0.45

References

1. Chevalier A, Khdour OM, Schmierer M, Bandyopadhyay I, Hecht SM..  (2017)  Influence of substituent heteroatoms on the cytoprotective properties of pyrimidinol antioxidants.,  25  (5): [PMID:28189395] [10.1016/j.bmc.2017.01.030]

Source

Source(1):

• Scientific Literature