ID: ALA1269667

Max Phase: Preclinical

Molecular Formula: C36H27N5O6S

Molecular Weight: 657.71

Molecule Type: Small molecule

Representations

Synonyms (1): NSC-47760
Synonyms from Alternative Forms(1):

Canonical SMILES:  CS(=O)(=O)c1cc2ccc(Nc3ccccc3)cc2c(O)c1/N=N/c1ccc(-c2ccc(/N=N/c3ccc(O)c(C(=O)O)c3)cc2)cc1

Standard InChI:  InChI=1S/C36H27N5O6S/c1-48(46,47)33-19-24-11-16-28(37-25-5-3-2-4-6-25)20-30(24)35(43)34(33)41-39-27-14-9-23(10-15-27)22-7-12-26(13-8-22)38-40-29-17-18-32(42)31(21-29)36(44)45/h2-21,37,42-43H,1H3,(H,44,45)/b40-38+,41-39+

Standard InChI Key:  ZDUJSIQADFMAOQ-QYGUTFKISA-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: 657.71

Molecular Weight (Monoisotopic): 657.1682

AlogP: 9.59

#Rotatable Bonds: 9

Polar Surface Area: 173.37

Molecular Species: ACID

HBA: 10

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.23

CX Basic pKa: 0.60

CX LogP: 9.40

CX LogD: 5.96

Aromatic Rings: 6

Heavy Atoms: 48

QED Weighted: 0.11

Np Likeness Score: -0.48

References

1. Sierecki E, Sinko W, McCammon JA, Newton AC..  (2010)  Discovery of small molecule inhibitors of the PH domain leucine-rich repeat protein phosphatase (PHLPP) by chemical and virtual screening.,  53  (19): [PMID:20836557] [10.1021/jm100331d]

Source

Source(1):

• Scientific Literature