ID: ALA3144822

Max Phase: Preclinical

Molecular Formula: C20H16N4O5S

Molecular Weight: 424.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1c(O)cc(S(=O)(=O)O)c2ccccc12

Standard InChI:  InChI=1S/C20H16N4O5S/c1-12-18(20(26)24(23-12)13-7-3-2-4-8-13)21-22-19-15-10-6-5-9-14(15)17(11-16(19)25)30(27,28)29/h2-11,23,25H,1H3,(H,27,28,29)

Standard InChI Key:  XZXCWRSZJMLMQQ-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: 424.44

Molecular Weight (Monoisotopic): 424.0841

AlogP: 3.99

#Rotatable Bonds: 4

Polar Surface Area: 137.11

Molecular Species: ACID

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: -2.07

CX Basic pKa:

CX LogP: 1.19

CX LogD: -0.85

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.34

Np Likeness Score: -0.60

References

1. Shrestha S, Shim YS, Kim KC, Lee KH, Cho H..  (2004)  Evans Blue and other dyes as protein tyrosine phosphatase inhibitors.,  14  (8): [PMID:15050628] [10.1016/j.bmcl.2004.01.079]

Source

Source(1):

• Scientific Literature