ID: ALA5220398

Max Phase: Preclinical

Molecular Formula: C31H31F3N4O2

Molecular Weight: 548.61

Representations

Canonical SMILES:  OC(COc1cccc2c1c1ccccc1n2CCCC(F)(F)F)CN(Cc1ccccn1)Cc1ccccn1

Standard InChI:  InChI=1S/C31H31F3N4O2/c32-31(33,34)15-8-18-38-27-12-2-1-11-26(27)30-28(38)13-7-14-29(30)40-22-25(39)21-37(19-23-9-3-5-16-35-23)20-24-10-4-6-17-36-24/h1-7,9-14,16-17,25,39H,8,15,18-22H2

Standard InChI Key:  UYSNHIDKXPIMIH-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: 548.61

Molecular Weight (Monoisotopic): 548.2399

AlogP: 6.37

#Rotatable Bonds: 12

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: 5.24

CX LogD: 5.18

Aromatic Rings: 5

Heavy Atoms: 40

QED Weighted: 0.20

Np Likeness Score: -1.07

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