ID: ALA5219946

Max Phase: Preclinical

Molecular Formula: C36H44N4O2

Molecular Weight: 564.77

Representations

Canonical SMILES:  CCCCCCCCCn1c2ccccc2c2c(OCC(O)CN(Cc3ccccn3)Cc3ccccn3)cccc21

Standard InChI:  InChI=1S/C36H44N4O2/c1-2-3-4-5-6-7-14-24-40-33-19-9-8-18-32(33)36-34(40)20-15-21-35(36)42-28-31(41)27-39(25-29-16-10-12-22-37-29)26-30-17-11-13-23-38-30/h8-13,15-23,31,41H,2-7,14,24-28H2,1H3

Standard InChI Key:  HUDXTMNIHJCDJD-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: 564.77

Molecular Weight (Monoisotopic): 564.3464

AlogP: 7.78

#Rotatable Bonds: 17

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: 7.27

CX LogD: 7.21

Aromatic Rings: 5

Heavy Atoms: 42

QED Weighted: 0.12

Np Likeness Score: -0.81

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