ID: ALA3828171

Max Phase: Preclinical

Molecular Formula: C27H15N3O6

Molecular Weight: 477.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1c2cc([N+](=O)[O-])ccc2c2ccc([N+](=O)[O-])cc2c(=O)n1-c1ccc2c(c1)Cc1ccccc1-2

Standard InChI:  InChI=1S/C27H15N3O6/c31-26-24-13-18(29(33)34)6-9-22(24)23-10-7-19(30(35)36)14-25(23)27(32)28(26)17-5-8-21-16(12-17)11-15-3-1-2-4-20(15)21/h1-10,12-14H,11H2

Standard InChI Key:  YUZSAOZAKUCEPO-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: 477.43

Molecular Weight (Monoisotopic): 477.0961

AlogP: 4.89

#Rotatable Bonds: 3

Polar Surface Area: 125.35

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.77

CX Basic pKa:

CX LogP: 5.87

CX LogD: 5.87

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.26

Np Likeness Score: -0.66

References

1. Kumar G, Agarwal R, Swaminathan S..  (2016)  Small molecule non-peptide inhibitors of botulinum neurotoxin serotype E: Structure-activity relationship and a pharmacophore model.,  24  (18): [PMID:27353886] [10.1016/j.bmc.2016.06.036]

Source

Source(1):

• Scientific Literature