ID: ALA4756229

Max Phase: Preclinical

Molecular Formula: C26H28N4O3

Molecular Weight: 444.54

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1cc(=O)oc2cc(OCc3cn(CC4CCN(Cc5ccccc5)CC4)nn3)ccc12

Standard InChI:  InChI=1S/C26H28N4O3/c1-19-13-26(31)33-25-14-23(7-8-24(19)25)32-18-22-17-30(28-27-22)16-21-9-11-29(12-10-21)15-20-5-3-2-4-6-20/h2-8,13-14,17,21H,9-12,15-16,18H2,1H3

Standard InChI Key:  WDQYTKBNEDOPSD-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: 444.54

Molecular Weight (Monoisotopic): 444.2161

AlogP: 4.18

#Rotatable Bonds: 7

Polar Surface Area: 73.39

Molecular Species: BASE

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.00

CX LogP: 3.99

CX LogD: 2.39

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.40

Np Likeness Score: -1.36

References

1. Dos Santos DF,de Pilger DRB,Vandermeulen C,Khouri R,Mantoani SP,Nunes PSG,de Andrade P,Carvalho I,Casseb J,Twizere JC,Willems L,Freitas-Junior L,Kashima S.  (2020)  Non-cytotoxic 1,2,3-triazole tethered fused heterocyclic ring derivatives display Tax protein inhibition and impair HTLV-1 infected cells.,  28  (22): [PMID:33007558] [10.1016/j.bmc.2020.115746]

Source

Source(1):

• Scientific Literature