ID: ALA1269664

Max Phase: Preclinical

Molecular Formula: C34H27N5O10S2

Molecular Weight: 729.75

Molecule Type: Small molecule

Representations

Synonyms (1): NSC-47754
Synonyms from Alternative Forms(1):

Canonical SMILES:  COc1cc(-c2ccc(/N=N/c3c(S(=O)(=O)O)cc4cc(N)ccc4c3O)c(OC)c2)ccc1/N=N/c1cc(S(=O)(=O)O)c2ccccc2c1O

Standard InChI:  InChI=1S/C34H27N5O10S2/c1-48-28-14-18(7-11-25(28)36-38-27-17-30(50(42,43)44)23-5-3-4-6-24(23)33(27)40)19-8-12-26(29(15-19)49-2)37-39-32-31(51(45,46)47)16-20-13-21(35)9-10-22(20)34(32)41/h3-17,40-41H,35H2,1-2H3,(H,42,43,44)(H,45,46,47)/b38-36+,39-37+

Standard InChI Key:  DAUWYVUKZMSMCP-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: 729.75

Molecular Weight (Monoisotopic): 729.1199

AlogP: 7.99

#Rotatable Bonds: 9

Polar Surface Area: 243.12

Molecular Species: ACID

HBA: 13

HBD: 5

#RO5 Violations: 3

HBA (Lipinski): 15

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 4

CX Acidic pKa: -2.79

CX Basic pKa: 3.51

CX LogP: 5.05

CX LogD: 2.28

Aromatic Rings: 6

Heavy Atoms: 51

QED Weighted: 0.05

Np Likeness Score: -0.16

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