ID: ALA5220445

Max Phase: Preclinical

Molecular Formula: C30H32N4O2

Molecular Weight: 480.61

Representations

Canonical SMILES:  CCCn1c2ccccc2c2c(OCC(O)CN(Cc3ccccn3)Cc3ccccn3)cccc21

Standard InChI:  InChI=1S/C30H32N4O2/c1-2-18-34-27-13-4-3-12-26(27)30-28(34)14-9-15-29(30)36-22-25(35)21-33(19-23-10-5-7-16-31-23)20-24-11-6-8-17-32-24/h3-17,25,35H,2,18-22H2,1H3

Standard InChI Key:  NSGKOTGJTZQSGV-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 480.61

Molecular Weight (Monoisotopic): 480.2525

AlogP: 5.44

#Rotatable Bonds: 11

Polar Surface Area: 63.41

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 6.57

CX LogP: 4.60

CX LogD: 4.54

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.27

Np Likeness Score: -1.02

References

1. Liu J, Li H, Li H, Fang S, Shi J, Chen Y, Zhong R, Liu S, Lin S..  (2021)  Rational Design of Dipicolylamine-Containing Carbazole Amphiphiles Combined with Zn²⁺ as Potent Broad-Spectrum Antibacterial Agents with a Membrane-Disruptive Mechanism.,  64  (14.0): [PMID:34235929] [10.1021/acs.jmedchem.1c00858]

Source

Source(1):

• Scientific Literature