ID: ALA4528700

Max Phase: Preclinical

Molecular Formula: C24H19N3O2

Molecular Weight: 381.44

Molecule Type: Unknown

Representations

Canonical SMILES:  C#CCNc1nc(-c2ccccc2)c(Cc2c(O)ccc3ccccc23)c(=O)[nH]1

Standard InChI:  InChI=1S/C24H19N3O2/c1-2-14-25-24-26-22(17-9-4-3-5-10-17)20(23(29)27-24)15-19-18-11-7-6-8-16(18)12-13-21(19)28/h1,3-13,28H,14-15H2,(H2,25,26,27,29)

Standard InChI Key:  SMFXCGOHISIRNU-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: 381.44

Molecular Weight (Monoisotopic): 381.1477

AlogP: 3.93

#Rotatable Bonds: 5

Polar Surface Area: 78.01

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.95

CX Basic pKa: 2.10

CX LogP: 3.68

CX LogD: 3.58

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.46

Np Likeness Score: -0.51

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