ID: ALA4786603

Max Phase: Preclinical

Molecular Formula: C21H23NO6

Molecular Weight: 385.42

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCOc1ccc2c(C(=O)c3cc(OC)c(OC)c(OC)c3)c(N)oc2c1

Standard InChI:  InChI=1S/C21H23NO6/c1-5-8-27-13-6-7-14-15(11-13)28-21(22)18(14)19(23)12-9-16(24-2)20(26-4)17(10-12)25-3/h6-7,9-11H,5,8,22H2,1-4H3

Standard InChI Key:  YKJLKQIYJZORSI-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: 385.42

Molecular Weight (Monoisotopic): 385.1525

AlogP: 4.06

#Rotatable Bonds: 8

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: 3.75

CX LogD: 3.75

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.58

Np Likeness Score: -0.02

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