N-(2-(1-(4,5-Dimethoxy-2-nitrobenzyl)-5-methoxy-1H-indol-3-yl)ethyl)acetamide

ID: ALA5174929

Chembl Id: CHEMBL5174929

PubChem CID: 164946945

Max Phase: Preclinical

Molecular Formula: C22H25N3O6

Molecular Weight: 427.46

Names and Identifiers

Canonical SMILES:  COc1ccc2c(c1)c(CCNC(C)=O)cn2Cc1cc(OC)c(OC)cc1[N+](=O)[O-]

Standard InChI:  InChI=1S/C22H25N3O6/c1-14(26)23-8-7-15-12-24(19-6-5-17(29-2)10-18(15)19)13-16-9-21(30-3)22(31-4)11-20(16)25(27)28/h5-6,9-12H,7-8,13H2,1-4H3,(H,23,26)

Standard InChI Key:  AJPOWRPZSWEQQN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5174929

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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: 427.46

Molecular Weight (Monoisotopic): 427.1743

AlogP: 3.30

#Rotatable Bonds: 9

Polar Surface Area: 104.86

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.72

CX LogD: 2.72

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.41

Np Likeness Score: -1.11

References

1. Somalo-Barranco G, Serra C, Lyons D, Piggins HD, Jockers R, Llebaria A..  (2022)  Design and Validation of the First Family of Photo-Activatable Ligands for Melatonin Receptors.,  65  (16.0): [PMID:35930058] [10.1021/acs.jmedchem.2c00717]

Source

Source(1):

• Scientific Literature