ID: ALA4251469

Max Phase: Preclinical

Molecular Formula: C28H27ClN4OS

Molecular Weight: 503.07

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)Cc1ccc(C(C)c2nc3cc(-c4n[nH]c(=S)o4)ccc3n2Cc2ccccc2Cl)cc1

Standard InChI:  InChI=1S/C28H27ClN4OS/c1-17(2)14-19-8-10-20(11-9-19)18(3)26-30-24-15-21(27-31-32-28(35)34-27)12-13-25(24)33(26)16-22-6-4-5-7-23(22)29/h4-13,15,17-18H,14,16H2,1-3H3,(H,32,35)

Standard InChI Key:  ZADYAZTTWZYTSD-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: 503.07

Molecular Weight (Monoisotopic): 502.1594

AlogP: 7.80

#Rotatable Bonds: 7

Polar Surface Area: 59.64

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.47

CX Basic pKa: 4.48

CX LogP: 8.46

CX LogD: 7.89

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.23

Np Likeness Score: -1.21

References

1. Gür ZT, Çalışkan B, Garscha U, Olgaç A, Schubert US, Gerstmeier J, Werz O, Banoglu E..  (2018)  Identification of multi-target inhibitors of leukotriene and prostaglandin E2 biosynthesis by structural tuning of the FLAP inhibitor BRP-7.,  150  [PMID:29597170] [10.1016/j.ejmech.2018.03.045]

Source

Source(1):

• Scientific Literature