ID: ALA2146957

Max Phase: Preclinical

Molecular Formula: C26H18ClN3O2S2

Molecular Weight: 504.04

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1NC(=S)S/C1=C\c1cn(-c2ccccc2)nc1-c1cccc(OCc2ccccc2Cl)c1

Standard InChI:  InChI=1S/C26H18ClN3O2S2/c27-22-12-5-4-7-18(22)16-32-21-11-6-8-17(13-21)24-19(14-23-25(31)28-26(33)34-23)15-30(29-24)20-9-2-1-3-10-20/h1-15H,16H2,(H,28,31,33)/b23-14-

Standard InChI Key:  XISNPTZRKCCEDL-UCQKPKSFSA-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: 504.04

Molecular Weight (Monoisotopic): 503.0529

AlogP: 6.26

#Rotatable Bonds: 6

Polar Surface Area: 56.15

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.93

CX Basic pKa: 1.24

CX LogP: 7.03

CX LogD: 5.20

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.25

Np Likeness Score: -2.09

References

1. Park H, Chien PN, Ryu SE..  (2012)  Discovery of potent inhibitors of receptor protein tyrosine phosphatase sigma through the structure-based virtual screening.,  22  (20): [PMID:22989533] [10.1016/j.bmcl.2012.08.081]

Source

Source(1):

• Scientific Literature