N-((9-(3-(dimethylamino)propyl)-6-(4-methoxyphenyl)-9H-carbazol-3-yl)methyl)-4-nitroaniline

ID: ALA4553600

PubChem CID: 155510429

Max Phase: Preclinical

Molecular Formula: C31H32N4O3

Molecular Weight: 508.62

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2ccc3c(c2)c2cc(CNc4ccc([N+](=O)[O-])cc4)ccc2n3CCCN(C)C)cc1

Standard InChI:  InChI=1S/C31H32N4O3/c1-33(2)17-4-18-34-30-15-5-22(21-32-25-9-11-26(12-10-25)35(36)37)19-28(30)29-20-24(8-16-31(29)34)23-6-13-27(38-3)14-7-23/h5-16,19-20,32H,4,17-18,21H2,1-3H3

Standard InChI Key:  DGTJGSQTKJBRAZ-UHFFFAOYSA-N

Molfile:  

 
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M  CHG  2  36   1  37  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4553600

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 508.62

Molecular Weight (Monoisotopic): 508.2474

AlogP: 6.94

#Rotatable Bonds: 10

Polar Surface Area: 72.57

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 9.66

CX LogP: 6.02

CX LogD: 3.78

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.16

Np Likeness Score: -1.10

References

1. Jana S, Panda D, Saha P, Pantos GD, Dash J..  (2019)  Dynamic Generation of G-Quadruplex DNA Ligands by Target-Guided Combinatorial Chemistry on a Magnetic Nanoplatform.,  62  (2): [PMID:30525583] [10.1021/acs.jmedchem.8b01459]

Source

Source(1):

• Scientific Literature