1-(Bis(pyridin-2-ylmethyl)amino)-3-((9-(3-methylbut-2-en-1-yl)-9H-carbazol-4-yl)oxy)propan-2-ol

ID: ALA5220066

Chembl Id: CHEMBL5220066

PubChem CID: 168298011

Max Phase: Preclinical

Molecular Formula: C32H34N4O2

Molecular Weight: 506.65

Names and Identifiers

Canonical SMILES:  CC(C)=CCn1c2ccccc2c2c(OCC(O)CN(Cc3ccccn3)Cc3ccccn3)cccc21

Standard InChI:  InChI=1S/C32H34N4O2/c1-24(2)16-19-36-29-13-4-3-12-28(29)32-30(36)14-9-15-31(32)38-23-27(37)22-35(20-25-10-5-7-17-33-25)21-26-11-6-8-18-34-26/h3-18,27,37H,19-23H2,1-2H3

Standard InChI Key:  QBCMLYIDEQSKLL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5220066

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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

Calculated Properties

Molecular Weight: 506.65

Molecular Weight (Monoisotopic): 506.2682

AlogP: 5.99

#Rotatable Bonds: 11

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: 5.08

CX LogD: 5.02

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.22

Np Likeness Score: -0.60

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