ID: ALA2207831

Max Phase: Preclinical

Molecular Formula: C17H10Cl3NO

Molecular Weight: 350.63

Molecule Type: Small molecule

Representations

Canonical SMILES:  Oc1c(Cl)cc(Cl)c2ccc(/C=C/c3ccccc3Cl)nc12

Standard InChI:  InChI=1S/C17H10Cl3NO/c18-13-4-2-1-3-10(13)5-6-11-7-8-12-14(19)9-15(20)17(22)16(12)21-11/h1-9,22H/b6-5+

Standard InChI Key:  PTQSJEUQNINTFF-AATRIKPKSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 350.63

Molecular Weight (Monoisotopic): 348.9828

AlogP: 6.07

#Rotatable Bonds: 2

Polar Surface Area: 33.12

Molecular Species: ACID

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.42

CX Basic pKa: 2.89

CX LogP: 6.21

CX LogD: 5.22

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.61

Np Likeness Score: -0.81

References

1. Cieslik W, Musiol R, Nycz JE, Jampilek J, Vejsova M, Wolff M, Machura B, Polanski J..  (2012)  Contribution to investigation of antimicrobial activity of styrylquinolines.,  20  (24): [PMID:23159041] [10.1016/j.bmc.2012.10.027]

2. Mrozek-Wilczkiewicz A, Kuczak M, Malarz K, Cieślik W, Spaczyńska E, Musiol R..  (2019)  The synthesis and anticancer activity of 2-styrylquinoline derivatives. A p53 independent mechanism of action.,  177  [PMID:31158748] [10.1016/j.ejmech.2019.05.061]

Source

Source(1):

• Scientific Literature