2,6-difluoro-N-((1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl)carbamoyl)benzamide

ID: ALA5186418

Chembl Id: CHEMBL5186418

PubChem CID: 168281453

Max Phase: Preclinical

Molecular Formula: C28H22F2N4O5

Molecular Weight: 532.50

Names and Identifiers

Canonical SMILES:  COc1cc(-c2nc(NC(=O)NC(=O)c3c(F)cccc3F)cc3c2[nH]c2ccccc23)cc(OC)c1OC

Standard InChI:  InChI=1S/C28H22F2N4O5/c1-37-20-11-14(12-21(38-2)26(20)39-3)24-25-16(15-7-4-5-10-19(15)31-25)13-22(32-24)33-28(36)34-27(35)23-17(29)8-6-9-18(23)30/h4-13,31H,1-3H3,(H2,32,33,34,35,36)

Standard InChI Key:  DQPHDHTWDABEQF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5186418

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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: 532.50

Molecular Weight (Monoisotopic): 532.1558

AlogP: 5.65

#Rotatable Bonds: 6

Polar Surface Area: 114.57

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.84

CX Basic pKa: 3.24

CX LogP: 5.06

CX LogD: 5.04

Aromatic Rings: 5

Heavy Atoms: 39

QED Weighted: 0.26

Np Likeness Score: -0.69

References

1. Dai JK, Dan WJ, Wan JB..  (2022)  Natural and synthetic β-carboline as a privileged antifungal scaffolds.,  229  [PMID:34954591] [10.1016/j.ejmech.2021.114057]

Source

Source(1):

• Scientific Literature