ID: ALA1408160

Max Phase: Preclinical

Molecular Formula: C26H21N3O4

Molecular Weight: 439.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)CC(=O)Nc1ncnc2c1C(c1ccccc1)c1c(ccc3ccccc13)O2

Standard InChI:  InChI=1S/C26H21N3O4/c1-2-32-21(31)14-20(30)29-25-24-22(17-9-4-3-5-10-17)23-18-11-7-6-8-16(18)12-13-19(23)33-26(24)28-15-27-25/h3-13,15,22H,2,14H2,1H3,(H,27,28,29,30)

Standard InChI Key:  FWBDHQIVHNXWEU-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: 439.47

Molecular Weight (Monoisotopic): 439.1532

AlogP: 4.81

#Rotatable Bonds: 5

Polar Surface Area: 90.41

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.57

CX Basic pKa: 2.11

CX LogP: 4.90

CX LogD: 4.90

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.31

Np Likeness Score: -0.64

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays