ID: ALA1904140

Max Phase: Preclinical

Molecular Formula: C23H28N4O6

Molecular Weight: 456.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOc1cc(C=NNC(=O)CCCC(=O)NN=Cc2ccc(O)c(OCC)c2)ccc1O

Standard InChI:  InChI=1S/C23H28N4O6/c1-3-32-20-12-16(8-10-18(20)28)14-24-26-22(30)6-5-7-23(31)27-25-15-17-9-11-19(29)21(13-17)33-4-2/h8-15,28-29H,3-7H2,1-2H3,(H,26,30)(H,27,31)

Standard InChI Key:  IRWCGNVXHGOTEG-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: 456.50

Molecular Weight (Monoisotopic): 456.2009

AlogP: 2.67

#Rotatable Bonds: 12

Polar Surface Area: 141.84

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.27

CX Basic pKa: 1.98

CX LogP: 2.50

CX LogD: 2.50

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.29

Np Likeness Score: -0.60

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays