ID: ALA4541381

Max Phase: Preclinical

Molecular Formula: C29H25N3O3

Molecular Weight: 463.54

Molecule Type: Unknown

Representations

Canonical SMILES:  O=c1[nH]c(NCCc2ccc(O)cc2)nc(-c2ccccc2)c1Cc1c(O)ccc2ccccc12

Standard InChI:  InChI=1S/C29H25N3O3/c33-22-13-10-19(11-14-22)16-17-30-29-31-27(21-7-2-1-3-8-21)25(28(35)32-29)18-24-23-9-5-4-6-20(23)12-15-26(24)34/h1-15,33-34H,16-18H2,(H2,30,31,32,35)

Standard InChI Key:  XCRPYCHTMLKTIY-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: 463.54

Molecular Weight (Monoisotopic): 463.1896

AlogP: 5.25

#Rotatable Bonds: 7

Polar Surface Area: 98.24

Molecular Species: NEUTRAL

HBA: 5

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.97

CX Basic pKa: 2.25

CX LogP: 5.16

CX LogD: 5.07

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.26

Np Likeness Score: -0.27

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