ID: ALA2424744

Max Phase: Preclinical

Molecular Formula: C26H16Cl5FN2O2S

Molecular Weight: 616.76

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1C(Sc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)=C(N2CCN(c3ccc(F)cc3)CC2)C(=O)c2ccccc21

Standard InChI:  InChI=1S/C26H16Cl5FN2O2S/c27-17-18(28)20(30)25(21(31)19(17)29)37-26-22(23(35)15-3-1-2-4-16(15)24(26)36)34-11-9-33(10-12-34)14-7-5-13(32)6-8-14/h1-8H,9-12H2

Standard InChI Key:  UUBUAHAPWHAOPQ-UHFFFAOYSA-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: 616.76

Molecular Weight (Monoisotopic): 613.9359

AlogP: 8.30

#Rotatable Bonds: 4

Polar Surface Area: 40.62

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 2.85

CX LogP: 7.82

CX LogD: 7.82

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.22

Np Likeness Score: -0.73

References

1. Ibis C, Tuyun AF, Bahar H, Ayla SS, Stasevych MV, Musyanovych RY, Komarovska-Porokhnyavets O, Novikov V.  (2013)  Nucleophilic substitution reactions of 1,4-naphthoquinone and biologic properties of novel S-, S,S-, N-, and N,S-substituted 1,4-naphthoquinone derivatives,  [10.1007/s00044-013-0806-y]

Source

Source(1):

• Scientific Literature