ID: ALA5220388

Max Phase: Preclinical

Molecular Formula: C34H40N4O2

Molecular Weight: 536.72

Representations

Canonical SMILES:  CCCCCCCn1c2ccccc2c2c(OCC(O)CN(Cc3ccccn3)Cc3ccccn3)cccc21

Standard InChI:  InChI=1S/C34H40N4O2/c1-2-3-4-5-12-22-38-31-17-7-6-16-30(31)34-32(38)18-13-19-33(34)40-26-29(39)25-37(23-27-14-8-10-20-35-27)24-28-15-9-11-21-36-28/h6-11,13-21,29,39H,2-5,12,22-26H2,1H3

Standard InChI Key:  JOOJTCZBYWDPLO-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: 536.72

Molecular Weight (Monoisotopic): 536.3151

AlogP: 7.00

#Rotatable Bonds: 15

Polar Surface Area: 63.41

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 6.57

CX LogP: 6.38

CX LogD: 6.32

Aromatic Rings: 5

Heavy Atoms: 40

QED Weighted: 0.15

Np Likeness Score: -0.85

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