ID: ALA4435611

Max Phase: Preclinical

Molecular Formula: C26H28N4O3

Molecular Weight: 444.54

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc2ccccc2c(N2CCN(CCCNc3cc(=O)oc4ccccc34)CC2)n1

Standard InChI:  InChI=1S/C26H28N4O3/c1-32-24-17-19-7-2-3-8-20(19)26(28-24)30-15-13-29(14-16-30)12-6-11-27-22-18-25(31)33-23-10-5-4-9-21(22)23/h2-5,7-10,17-18,27H,6,11-16H2,1H3

Standard InChI Key:  AKIKUUYQRVGMJH-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 444.54

Molecular Weight (Monoisotopic): 444.2161

AlogP: 3.97

#Rotatable Bonds: 7

Polar Surface Area: 70.84

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.88

CX LogP: 3.45

CX LogD: 2.84

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.34

Np Likeness Score: -0.97

References

1. Magarò G, Prati F, Garofalo B, Corso G, Furlotti G, Apicella C, Mangano G, D'Atanasio N, Robinson D, Di Giorgio FP, Ombrato R..  (2019)  Virtual Screening Approach and Investigation of Structure-Activity Relationships To Discover Novel Bacterial Topoisomerase Inhibitors Targeting Gram-Positive and Gram-Negative Pathogens.,  62  (16): [PMID:31276392] [10.1021/acs.jmedchem.9b00394]

Source

Source(1):

• Scientific Literature