ID: ALA4782713

Max Phase: Preclinical

Molecular Formula: C18H16BrNO5

Molecular Weight: 406.23

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc(C(=O)c2c(N)oc3cc(Br)ccc23)cc(OC)c1OC

Standard InChI:  InChI=1S/C18H16BrNO5/c1-22-13-6-9(7-14(23-2)17(13)24-3)16(21)15-11-5-4-10(19)8-12(11)25-18(15)20/h4-8H,20H2,1-3H3

Standard InChI Key:  LWULZPYDFDZCHL-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: 406.23

Molecular Weight (Monoisotopic): 405.0212

AlogP: 4.03

#Rotatable Bonds: 5

Polar Surface Area: 83.92

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.80

CX LogD: 3.80

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.64

Np Likeness Score: 0.04

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