ID: ALA2130545

Max Phase: Preclinical

Molecular Formula: C27H33F3N2O5

Molecular Weight: 408.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCc1c(-c2ccc(OC)c(OC)c2)ncn1CCc1ccccc1OC.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C25H32N2O3.C2HF3O2/c1-5-6-7-11-21-25(20-13-14-23(29-3)24(17-20)30-4)26-18-27(21)16-15-19-10-8-9-12-22(19)28-2;3-2(4,5)1(6)7/h8-10,12-14,17-18H,5-7,11,15-16H2,1-4H3;(H,6,7)

Standard InChI Key:  BVPOUJNRCSVELG-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: 408.54

Molecular Weight (Monoisotopic): 408.2413

AlogP: 5.55

#Rotatable Bonds: 11

Polar Surface Area: 45.51

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 5.95

CX LogP: 5.71

CX LogD: 5.69

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.39

Np Likeness Score: -0.54

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays