ID: ALA4439341

Max Phase: Preclinical

Molecular Formula: C27H21N3O3

Molecular Weight: 435.48

Molecule Type: Unknown

Representations

Canonical SMILES:  O=c1[nH]c(Nc2ccc(O)cc2)nc(-c2ccccc2)c1Cc1c(O)ccc2ccccc12

Standard InChI:  InChI=1S/C27H21N3O3/c31-20-13-11-19(12-14-20)28-27-29-25(18-7-2-1-3-8-18)23(26(33)30-27)16-22-21-9-5-4-6-17(21)10-15-24(22)32/h1-15,31-32H,16H2,(H2,28,29,30,33)

Standard InChI Key:  YNBGBNOMFVBXFF-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: 435.48

Molecular Weight (Monoisotopic): 435.1583

AlogP: 5.34

#Rotatable Bonds: 5

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: 7.85

CX Basic pKa: 0.91

CX LogP: 5.05

CX LogD: 4.94

Aromatic Rings: 5

Heavy Atoms: 33

QED Weighted: 0.28

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