ID: ALA1457255

Max Phase: Preclinical

Molecular Formula: C26H32N4O4

Molecular Weight: 464.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(Nc2ncc3c(n2)CCN(Cc2ccc(OC(C)C)c(OC)c2)C3)cc(OC)c1

Standard InChI:  InChI=1S/C26H32N4O4/c1-17(2)34-24-7-6-18(10-25(24)33-5)15-30-9-8-23-19(16-30)14-27-26(29-23)28-20-11-21(31-3)13-22(12-20)32-4/h6-7,10-14,17H,8-9,15-16H2,1-5H3,(H,27,28,29)

Standard InChI Key:  XXKFYXZWPCTTNQ-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: 464.57

Molecular Weight (Monoisotopic): 464.2424

AlogP: 4.59

#Rotatable Bonds: 9

Polar Surface Area: 77.97

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.59

CX Basic pKa: 6.23

CX LogP: 4.05

CX LogD: 4.02

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.49

Np Likeness Score: -1.27

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays