ID: ALA3911250

Max Phase: Preclinical

Molecular Formula: C22H26N4O5

Molecular Weight: 426.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(/C=c2\[nH]c(=O)/c(=C/c3nc[nH]c3C(C)(C)C)[nH]c2=O)cc(OC)c1OC

Standard InChI:  InChI=1S/C22H26N4O5/c1-22(2,3)19-13(23-11-24-19)10-15-21(28)25-14(20(27)26-15)7-12-8-16(29-4)18(31-6)17(9-12)30-5/h7-11H,1-6H3,(H,23,24)(H,25,28)(H,26,27)/b14-7-,15-10-

Standard InChI Key:  XKSCQLNKHCLVMJ-WVVHVAJVSA-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: 426.47

Molecular Weight (Monoisotopic): 426.1903

AlogP: 0.77

#Rotatable Bonds: 5

Polar Surface Area: 122.09

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.05

CX Basic pKa: 6.23

CX LogP: 1.33

CX LogD: 1.19

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.55

Np Likeness Score: 0.35

References

1.  (2007)  Analogs of dehydrophenylahistins and their therapeutic use, 

Source

Source(1):

• Patent Bioactivity Data