ID: ALA5219420

Max Phase: Preclinical

Molecular Formula: C27H26N4O2

Molecular Weight: 438.53

Representations

Canonical SMILES:  OC(COc1cccc2[nH]c3ccccc3c12)CN(Cc1ccccn1)Cc1ccccn1

Standard InChI:  InChI=1S/C27H26N4O2/c32-22(18-31(16-20-8-3-5-14-28-20)17-21-9-4-6-15-29-21)19-33-26-13-7-12-25-27(26)23-10-1-2-11-24(23)30-25/h1-15,22,30,32H,16-19H2

Standard InChI Key:  KEYXCLUHDLOHMJ-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: 438.53

Molecular Weight (Monoisotopic): 438.2056

AlogP: 4.55

#Rotatable Bonds: 9

Polar Surface Area: 74.27

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.57

CX LogP: 3.50

CX LogD: 3.44

Aromatic Rings: 5

Heavy Atoms: 33

QED Weighted: 0.35

Np Likeness Score: -0.75

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