ID: ALA1306904

Max Phase: Preclinical

Molecular Formula: C22H22N4O4

Molecular Weight: 406.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  COCCNC(=O)/C(C#N)=C/c1cn(CC(=O)NCc2ccco2)c2ccccc12

Standard InChI:  InChI=1S/C22H22N4O4/c1-29-10-8-24-22(28)16(12-23)11-17-14-26(20-7-3-2-6-19(17)20)15-21(27)25-13-18-5-4-9-30-18/h2-7,9,11,14H,8,10,13,15H2,1H3,(H,24,28)(H,25,27)/b16-11+

Standard InChI Key:  RNFJEQIACXIKBK-LFIBNONCSA-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: 406.44

Molecular Weight (Monoisotopic): 406.1641

AlogP: 2.22

#Rotatable Bonds: 9

Polar Surface Area: 109.29

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.56

CX Basic pKa:

CX LogP: 1.32

CX LogD: 1.32

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.32

Np Likeness Score: -1.91

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays