ID: ALA4225864

Max Phase: Preclinical

Molecular Formula: C38H39FN2O4

Molecular Weight: 606.74

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCN(CC)CCCOc1ccc(C2=C(c3ccc(F)cc3)C(=O)N(CCC(O)(c3ccccc3)c3ccccc3)C2=O)cc1

Standard InChI:  InChI=1S/C38H39FN2O4/c1-3-40(4-2)25-11-27-45-33-22-18-29(19-23-33)35-34(28-16-20-32(39)21-17-28)36(42)41(37(35)43)26-24-38(44,30-12-7-5-8-13-30)31-14-9-6-10-15-31/h5-10,12-23,44H,3-4,11,24-27H2,1-2H3

Standard InChI Key:  OHOJNSCAVMGOFZ-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: 606.74

Molecular Weight (Monoisotopic): 606.2894

AlogP: 6.54

#Rotatable Bonds: 14

Polar Surface Area: 70.08

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.36

CX Basic pKa: 9.80

CX LogP: 6.36

CX LogD: 3.99

Aromatic Rings: 4

Heavy Atoms: 45

QED Weighted: 0.13

Np Likeness Score: -0.74

References

1. Yuan X, Xia Y, Lu P, Zhu L, Zhong Y, Wang Y..  (2018)  Synthesis and evaluation of 1H-pyrrole-2,5-dione derivatives as cholesterol absorption inhibitors for suppressing the formation of foam cells and inflammatory response.,  26  (8): [PMID:29496412] [10.1016/j.bmc.2017.08.046]

Source

Source(1):

• Scientific Literature