4,5-Dirnethoxy-2-nitrobenzyl 3-(2-acetamidoethy0-5-methoxy-1H-indole-l-carboxylate

ID: ALA5195595

Chembl Id: CHEMBL5195595

PubChem CID: 168288029

Max Phase: Preclinical

Molecular Formula: C23H25N3O8

Molecular Weight: 471.47

Names and Identifiers

Canonical SMILES:  COc1ccc2c(c1)c(CCNC(C)=O)cn2C(=O)OCc1cc(OC)c(OC)cc1[N+](=O)[O-]

Standard InChI:  InChI=1S/C23H25N3O8/c1-14(27)24-8-7-15-12-25(19-6-5-17(31-2)10-18(15)19)23(28)34-13-16-9-21(32-3)22(33-4)11-20(16)26(29)30/h5-6,9-12H,7-8,13H2,1-4H3,(H,24,27)

Standard InChI Key:  NBUHUJNHILRCAK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5195595

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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: 471.47

Molecular Weight (Monoisotopic): 471.1642

AlogP: 3.44

#Rotatable Bonds: 9

Polar Surface Area: 131.16

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.44

CX LogD: 2.44

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.37

Np Likeness Score: -0.77

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