ID: ALA1269665

Max Phase: Preclinical

Molecular Formula: C27H24N8O6S

Molecular Weight: 588.61

Molecule Type: Small molecule

Representations

Synonyms (1): NSC-79714
Synonyms from Alternative Forms(1):

Canonical SMILES:  Cc1ccc(/N=N/c2c(N)c(C)cc(/N=N/c3ccc(/N=N/c4ccc(O)c(C(=O)O)c4)cc3)c2N)c(S(=O)(=O)O)c1

Standard InChI:  InChI=1S/C27H24N8O6S/c1-14-3-9-20(23(11-14)42(39,40)41)33-35-26-24(28)15(2)12-21(25(26)29)34-31-17-6-4-16(5-7-17)30-32-18-8-10-22(36)19(13-18)27(37)38/h3-13,36H,28-29H2,1-2H3,(H,37,38)(H,39,40,41)/b32-30+,34-31+,35-33+

Standard InChI Key:  YQRCCACEVOHSDF-JYZMYSRCSA-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: 588.61

Molecular Weight (Monoisotopic): 588.1540

AlogP: 7.36

#Rotatable Bonds: 8

Polar Surface Area: 238.10

Molecular Species: ACID

HBA: 12

HBD: 5

#RO5 Violations: 3

HBA (Lipinski): 14

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 4

CX Acidic pKa: -2.34

CX Basic pKa: 1.20

CX LogP: 6.21

CX LogD: 1.93

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.08

Np Likeness Score: -0.42

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