ID: ALA3902085

Max Phase: Preclinical

Molecular Formula: C20H20N4O2

Molecular Weight: 348.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=CC(C)(C)c1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2ccccc2)[nH]c1=O

Standard InChI:  InChI=1S/C20H20N4O2/c1-4-20(2,3)17-14(21-12-22-17)11-16-19(26)23-15(18(25)24-16)10-13-8-6-5-7-9-13/h4-12H,1H2,2-3H3,(H,21,22)(H,23,26)(H,24,25)/b15-10-,16-11-

Standard InChI Key:  AANRCAZDPPXTKN-XCMCHEKJSA-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: 348.41

Molecular Weight (Monoisotopic): 348.1586

AlogP: 0.91

#Rotatable Bonds: 4

Polar Surface Area: 94.40

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.97

CX Basic pKa: 5.72

CX LogP: 2.09

CX LogD: 1.83

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.61

Np Likeness Score: 0.82

References

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

Source

Source(1):

• Patent Bioactivity Data