ID: ALA4105079

Max Phase: Preclinical

Molecular Formula: C19H16ClN7O4S2

Molecular Weight: 505.97

Molecule Type: Small molecule

Representations

Canonical SMILES:  NC(=O)c1cn(Cc2nnc(-c3cc(S(N)(=O)=O)c(SCc4ccccc4)cc3Cl)o2)nn1

Standard InChI:  InChI=1S/C19H16ClN7O4S2/c20-13-7-15(32-10-11-4-2-1-3-5-11)16(33(22,29)30)6-12(13)19-25-24-17(31-19)9-27-8-14(18(21)28)23-26-27/h1-8H,9-10H2,(H2,21,28)(H2,22,29,30)

Standard InChI Key:  LLSBTNQUFBOGJF-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: 505.97

Molecular Weight (Monoisotopic): 505.0394

AlogP: 2.07

#Rotatable Bonds: 8

Polar Surface Area: 172.88

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.11

CX Basic pKa:

CX LogP: 1.52

CX LogD: 1.51

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.34

Np Likeness Score: -2.16

References

1. Sławiński J, Szafrański K, Pogorzelska A, Żołnowska B, Kawiak A, Macur K, Belka M, Bączek T..  (2017)  Novel 2-benzylthio-5-(1,3,4-oxadiazol-2-yl)benzenesulfonamides with anticancer activity: Synthesis, QSAR study, and metabolic stability.,  132  [PMID:28364658] [10.1016/j.ejmech.2017.03.039]

Source

Source(1):

• Scientific Literature