ID: ALA3213098

Max Phase: Preclinical

Molecular Formula: C25H23N3O7

Molecular Weight: 477.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(/C=N/NC(=O)COc2c(C)cc([N+](=O)[O-])cc2C)ccc1OC(=O)c1ccccc1

Standard InChI:  InChI=1S/C25H23N3O7/c1-16-11-20(28(31)32)12-17(2)24(16)34-15-23(29)27-26-14-18-9-10-21(22(13-18)33-3)35-25(30)19-7-5-4-6-8-19/h4-14H,15H2,1-3H3,(H,27,29)/b26-14+

Standard InChI Key:  IEPKLMUEXSTZJD-VULFUBBASA-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: 477.47

Molecular Weight (Monoisotopic): 477.1536

AlogP: 3.97

#Rotatable Bonds: 9

Polar Surface Area: 129.36

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.57

CX Basic pKa: 1.07

CX LogP: 5.10

CX LogD: 5.10

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.16

Np Likeness Score: -1.24

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays