ID: ALA4227684

Max Phase: Preclinical

Molecular Formula: C37H37FN2O4

Molecular Weight: 592.71

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCN(CC)CCOc1ccc(C2=C(c3ccc(F)cc3)C(=O)N(CCC(O)(c3ccccc3)c3ccccc3)C2=O)cc1

Standard InChI:  InChI=1S/C37H37FN2O4/c1-3-39(4-2)25-26-44-32-21-17-28(18-22-32)34-33(27-15-19-31(38)20-16-27)35(41)40(36(34)42)24-23-37(43,29-11-7-5-8-12-29)30-13-9-6-10-14-30/h5-22,43H,3-4,23-26H2,1-2H3

Standard InChI Key:  DDQWXBSLPCNOSJ-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: 592.71

Molecular Weight (Monoisotopic): 592.2737

AlogP: 6.15

#Rotatable Bonds: 13

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: 9.29

CX LogP: 6.30

CX LogD: 4.42

Aromatic Rings: 4

Heavy Atoms: 44

QED Weighted: 0.19

Np Likeness Score: -0.77

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