ID: ALA4865141

Max Phase: Preclinical

Molecular Formula: C28H29BrN2O6

Molecular Weight: 569.45

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(C(OCCOCN2C=C(Br)C(O)NC2=O)(c2ccccc2)c2ccc(OC)cc2)cc1

Standard InChI:  InChI=1S/C28H29BrN2O6/c1-34-23-12-8-21(9-13-23)28(20-6-4-3-5-7-20,22-10-14-24(35-2)15-11-22)37-17-16-36-19-31-18-25(29)26(32)30-27(31)33/h3-15,18,26,32H,16-17,19H2,1-2H3,(H,30,33)

Standard InChI Key:  SFWKQVPBYXKBAT-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: 569.45

Molecular Weight (Monoisotopic): 568.1209

AlogP: 4.57

#Rotatable Bonds: 11

Polar Surface Area: 89.49

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.12

CX Basic pKa:

CX LogP: 4.33

CX LogD: 4.33

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.26

Np Likeness Score: -0.14

References

1. Kozlovskaya LI, Volok VP, Shtro AA, Nikolaeva YV, Chistov AA, Matyugina ES, Belyaev ES, Jegorov AV, Snoeck R, Korshun VA, Andrei G, Osolodkin DI, Ishmukhametov AA, Aralov AV..  (2021)  Phenoxazine nucleoside derivatives with a multiple activity against RNA and DNA viruses.,  220  [PMID:33894564] [10.1016/j.ejmech.2021.113467]

Source

Source(1):

• Scientific Literature