1-benzyl-6-isopropyl-3-(((3-methoxybenzyl)amino)methyl)-1H-indole-2-carboxylic acid

ID: ALA5192836

Chembl Id: CHEMBL5192836

PubChem CID: 168289486

Max Phase: Preclinical

Molecular Formula: C28H30N2O3

Molecular Weight: 442.56

Names and Identifiers

Canonical SMILES:  COc1cccc(CNCc2c(C(=O)O)n(Cc3ccccc3)c3cc(C(C)C)ccc23)c1

Standard InChI:  InChI=1S/C28H30N2O3/c1-19(2)22-12-13-24-25(17-29-16-21-10-7-11-23(14-21)33-3)27(28(31)32)30(26(24)15-22)18-20-8-5-4-6-9-20/h4-15,19,29H,16-18H2,1-3H3,(H,31,32)

Standard InChI Key:  OXXQPGWECWUPTQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5192836

   ---

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: 442.56

Molecular Weight (Monoisotopic): 442.2256

AlogP: 5.81

#Rotatable Bonds: 9

Polar Surface Area: 63.49

Molecular Species: ZWITTERION

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.12

CX Basic pKa: 8.57

CX LogP: 3.50

CX LogD: 3.47

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.34

Np Likeness Score: -0.87

References

1. Gao Z, Fan T, Chen L, Yang M, Wai Wong VK, Chen D, Liu Z, Zhou Y, Wu W, Qiu Z, Zhang C, Li Y, Jiang Y..  (2022)  Design, synthesis and antitumor evaluation of novel 1H-indole-2-carboxylic acid derivatives targeting 14-3-3η protein.,  238  [PMID:35525080] [10.1016/j.ejmech.2022.114402]

Source

Source(1):

• Scientific Literature