ID: ALA4444012

Max Phase: Preclinical

Molecular Formula: C25H25N3O2

Molecular Weight: 399.49

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCNc1nc(-c2ccccc2)c(Cc2c(O)ccc3ccccc23)c(=O)[nH]1

Standard InChI:  InChI=1S/C25H25N3O2/c1-2-3-15-26-25-27-23(18-10-5-4-6-11-18)21(24(30)28-25)16-20-19-12-8-7-9-17(19)13-14-22(20)29/h4-14,29H,2-3,15-16H2,1H3,(H2,26,27,28,30)

Standard InChI Key:  VNHVJQIAWNKANN-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: 399.49

Molecular Weight (Monoisotopic): 399.1947

AlogP: 5.10

#Rotatable Bonds: 7

Polar Surface Area: 78.01

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.97

CX Basic pKa: 2.25

CX LogP: 4.77

CX LogD: 4.68

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.38

Np Likeness Score: -0.43

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