ID: ALA1269018

Max Phase: Preclinical

Molecular Formula: C33H26N6O5S2

Molecular Weight: 650.74

Molecule Type: Small molecule

Representations

Synonyms (1): NSC-45618
Synonyms from Alternative Forms(1):

Canonical SMILES:  CS(=O)(=O)c1ccc2c(/N=N/c3ccc(-c4ccc(/N=N/c5ccc(N)c6cc(S(=O)(=O)O)ccc56)cc4)cc3)ccc(N)c2c1

Standard InChI:  InChI=1S/C33H26N6O5S2/c1-45(40,41)24-10-12-26-28(18-24)30(34)14-16-32(26)38-36-22-6-2-20(3-7-22)21-4-8-23(9-5-21)37-39-33-17-15-31(35)29-19-25(46(42,43)44)11-13-27(29)33/h2-19H,34-35H2,1H3,(H,42,43,44)/b38-36+,39-37+

Standard InChI Key:  JHDYZZFDVVWMOD-NFSGFYSESA-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: 650.74

Molecular Weight (Monoisotopic): 650.1406

AlogP: 8.31

#Rotatable Bonds: 7

Polar Surface Area: 189.99

Molecular Species: ACID

HBA: 10

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 3

CX Acidic pKa: -2.48

CX Basic pKa: 2.77

CX LogP: 6.12

CX LogD: 4.40

Aromatic Rings: 6

Heavy Atoms: 46

QED Weighted: 0.09

Np Likeness Score: -0.59

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