ID: ALA4542255

Max Phase: Preclinical

Molecular Formula: C28H23N3O3

Molecular Weight: 449.51

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(Nc2nc(-c3ccccc3)c(Cc3c(O)ccc4ccccc34)c(=O)[nH]2)cc1

Standard InChI:  InChI=1S/C28H23N3O3/c1-34-21-14-12-20(13-15-21)29-28-30-26(19-8-3-2-4-9-19)24(27(33)31-28)17-23-22-10-6-5-7-18(22)11-16-25(23)32/h2-16,32H,17H2,1H3,(H2,29,30,31,33)

Standard InChI Key:  JVQUREFKXKSMMH-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: 449.51

Molecular Weight (Monoisotopic): 449.1739

AlogP: 5.64

#Rotatable Bonds: 6

Polar Surface Area: 87.24

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.86

CX Basic pKa: 0.89

CX LogP: 5.20

CX LogD: 5.08

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.31

Np Likeness Score: -0.49

References

1. Botta L, Filippi S, Bizzarri BM, Meschini R, Caputo M, Proietti-De-Santis L, Iside C, Nebbioso A, Gualandi G, Saladino R..  (2019)  Oxidative nucleophilic substitution selectively produces cambinol derivatives with antiproliferative activity on bladder cancer cell lines.,  29  (1): [PMID:30442421] [10.1016/j.bmcl.2018.11.006]

Source

Source(1):

• Scientific Literature