ID: ALA1592326

Max Phase: Preclinical

Molecular Formula: C28H22N2O5

Molecular Weight: 466.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)C2c2cccc(Oc3ccccc3)c2)o1

Standard InChI:  InChI=1S/C28H22N2O5/c1-18-12-13-23(34-18)26(31)24-25(30(28(33)27(24)32)17-19-7-6-14-29-16-19)20-8-5-11-22(15-20)35-21-9-3-2-4-10-21/h2-16,25,32H,17H2,1H3

Standard InChI Key:  OIHLPEJCKIOBBO-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: 466.49

Molecular Weight (Monoisotopic): 466.1529

AlogP: 5.55

#Rotatable Bonds: 7

Polar Surface Area: 92.87

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.17

CX Basic pKa: 4.81

CX LogP: 3.52

CX LogD: 3.51

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.36

Np Likeness Score: -1.23

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays