ID: ALA5198866

Max Phase: Preclinical

Molecular Formula: C28H31N3O3

Molecular Weight: 457.57

Representations

Canonical SMILES:  COc1cccc(CNCc2c(C(=O)O)n(Cc3ccc(N)cc3)c3cc(C(C)C)ccc23)c1

Standard InChI:  InChI=1S/C28H31N3O3/c1-18(2)21-9-12-24-25(16-30-15-20-5-4-6-23(13-20)34-3)27(28(32)33)31(26(24)14-21)17-19-7-10-22(29)11-8-19/h4-14,18,30H,15-17,29H2,1-3H3,(H,32,33)

Standard InChI Key:  CUBVYVCMJWLKDD-UHFFFAOYSA-N

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

Properties

Molecular Weight: 457.57

Molecular Weight (Monoisotopic): 457.2365

AlogP: 5.39

#Rotatable Bonds: 9

Polar Surface Area: 89.51

Molecular Species: ZWITTERION

HBA: 5

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.01

CX Basic pKa: 8.57

CX LogP: 2.66

CX LogD: 2.64

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.29

Np Likeness Score: -0.83

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