ID: ALA3617168

Max Phase: Preclinical

Molecular Formula: C21H19NO3

Molecular Weight: 333.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)/C(=C\c1c(-c2ccccc2)[nH]c2ccccc12)C(C)=O

Standard InChI:  InChI=1S/C21H19NO3/c1-3-25-21(24)17(14(2)23)13-18-16-11-7-8-12-19(16)22-20(18)15-9-5-4-6-10-15/h4-13,22H,3H2,1-2H3/b17-13-

Standard InChI Key:  LVMKOYBGUDHUEP-LGMDPLHJSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 333.39

Molecular Weight (Monoisotopic): 333.1365

AlogP: 4.37

#Rotatable Bonds: 5

Polar Surface Area: 59.16

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.45

CX LogD: 4.45

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.33

Np Likeness Score: -0.20

References

1. Spallarossa A, Caneva C, Caviglia M, Alfei S, Butini S, Campiani G, Gemma S, Brindisi M, Zisterer DM, Bright SA, Williams CD, Crespan E, Maga G, Sanna G, Delogu I, Collu G, Loddo R..  (2015)  Unconventional Knoevenagel-type indoles: Synthesis and cell-based studies for the identification of pro-apoptotic agents.,  102  [PMID:26320088] [10.1016/j.ejmech.2015.08.009]

Source

Source(1):

• Scientific Literature