ID: ALA5220288

Max Phase: Preclinical

Molecular Formula: C32H36N4O2

Molecular Weight: 508.67

Representations

Canonical SMILES:  CCCCCn1c2ccccc2c2c(OCC(O)CN(Cc3ccccn3)Cc3ccccn3)cccc21

Standard InChI:  InChI=1S/C32H36N4O2/c1-2-3-10-20-36-29-15-5-4-14-28(29)32-30(36)16-11-17-31(32)38-24-27(37)23-35(21-25-12-6-8-18-33-25)22-26-13-7-9-19-34-26/h4-9,11-19,27,37H,2-3,10,20-24H2,1H3

Standard InChI Key:  YYFWVVJXYOEGFC-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: 508.67

Molecular Weight (Monoisotopic): 508.2838

AlogP: 6.22

#Rotatable Bonds: 13

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: 5.49

CX LogD: 5.43

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.19

Np Likeness Score: -0.93

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