ID: ALA4564654

Max Phase: Preclinical

Molecular Formula: C23H21N3O3

Molecular Weight: 387.44

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C23H21N3O3/c27-13-12-24-23-25-21(16-7-2-1-3-8-16)19(22(29)26-23)14-18-17-9-5-4-6-15(17)10-11-20(18)28/h1-11,27-28H,12-14H2,(H2,24,25,26,29)

Standard InChI Key:  JUFHFQRRMIBYLT-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: 387.44

Molecular Weight (Monoisotopic): 387.1583

AlogP: 3.29

#Rotatable Bonds: 6

Polar Surface Area: 98.24

Molecular Species: NEUTRAL

HBA: 5

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.97

CX Basic pKa: 2.14

CX LogP: 2.76

CX LogD: 2.67

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.41

Np Likeness Score: -0.36

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