ID: ALA3580858

Max Phase: Preclinical

Molecular Formula: C25H21N3O4

Molecular Weight: 427.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(/C=N\NC(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)cc1

Standard InChI:  InChI=1S/C25H21N3O4/c1-32-19-13-11-18(12-14-19)16-26-27-23(29)22(15-17-7-3-2-4-8-17)28-24(30)20-9-5-6-10-21(20)25(28)31/h2-14,16,22H,15H2,1H3,(H,27,29)/b26-16-/t22-/m0/s1

Standard InChI Key:  OSTPAQYMQBRJON-PPEIKGMUSA-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: 427.46

Molecular Weight (Monoisotopic): 427.1532

AlogP: 3.05

#Rotatable Bonds: 7

Polar Surface Area: 88.07

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.48

CX Basic pKa: 1.69

CX LogP: 3.79

CX LogD: 3.79

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.36

Np Likeness Score: -1.00

References

1. Coelho LCD, Cardoso MVdO, Moreira DRM, Gomes PATdM, Cavalcanti SMT, Oliveira AR, Filho GBdO, Siqueira LRPd, Barbosa MdO, Borba EFdO, Silva TGd, Kaskow B, Karimi M, Abraham LJ, Leite ACL.  (2014)  Novel phthalimide derivatives with TNF- and IL-1 expression inhibitory and apoptotic inducing properties,  5  (6): [10.1039/C4MD00070F]

Source

Source(1):

• Scientific Literature