ID: ALA4868867

Max Phase: Preclinical

Molecular Formula: C28H25N5O4S

Molecular Weight: 527.61

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(S(=O)(=O)N(Cc2nc3ccccc3[nH]2)c2ccc(/N=N/c3ccccc3)cc2)c(OC)c1

Standard InChI:  InChI=1S/C28H25N5O4S/c1-36-23-16-17-27(26(18-23)37-2)38(34,35)33(19-28-29-24-10-6-7-11-25(24)30-28)22-14-12-21(13-15-22)32-31-20-8-4-3-5-9-20/h3-18H,19H2,1-2H3,(H,29,30)/b32-31+

Standard InChI Key:  NZVLKXVCYOLQNQ-QNEJGDQOSA-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: 527.61

Molecular Weight (Monoisotopic): 527.1627

AlogP: 6.39

#Rotatable Bonds: 9

Polar Surface Area: 109.24

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.44

CX Basic pKa: 5.01

CX LogP: 5.86

CX LogD: 5.86

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.22

Np Likeness Score: -1.39

References

1. Giampietro L, Gallorini M, Gambacorta N, Ammazzalorso A, De Filippis B, Della Valle A, Fantacuzzi M, Maccallini C, Mollica A, Cataldi A, Nicolotti O, Amoroso R..  (2021)  Synthesis, structure-activity relationships and molecular docking studies of phenyldiazenyl sulfonamides as aromatase inhibitors.,  224  [PMID:34365129] [10.1016/j.ejmech.2021.113737]

Source

Source(1):

• Scientific Literature