ID: ALA4794470

Max Phase: Preclinical

Molecular Formula: C20H21NO6

Molecular Weight: 371.39

Molecule Type: Unknown

Representations

Canonical SMILES:  CCOc1cccc2c(C(=O)c3cc(OC)c(OC)c(OC)c3)c(N)oc12

Standard InChI:  InChI=1S/C20H21NO6/c1-5-26-13-8-6-7-12-16(20(21)27-18(12)13)17(22)11-9-14(23-2)19(25-4)15(10-11)24-3/h6-10H,5,21H2,1-4H3

Standard InChI Key:  RSCPMWPLGKACAG-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 371.39

Molecular Weight (Monoisotopic): 371.1369

AlogP: 3.67

#Rotatable Bonds: 7

Polar Surface Area: 93.15

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.23

CX LogD: 3.23

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.63

Np Likeness Score: 0.06

References

1. Oliva P,Romagnoli R,Manfredini S,Brancale A,Ferla S,Hamel E,Ronca R,Maccarinelli F,Giacomini A,Rruga F,Mariotto E,Viola G,Bortolozzi R.  (2020)  Design, synthesis, in vitro and in vivo biological evaluation of 2-amino-3-aroylbenzo[b]furan derivatives as highly potent tubulin polymerization inhibitors.,  200  [PMID:32417696] [10.1016/j.ejmech.2020.112448]

Source

Source(1):

• Scientific Literature