ID: ALA3770575

Max Phase: Preclinical

Molecular Formula: C30H27FN2O6S

Molecular Weight: 562.62

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)c1ccc(NC(=O)CCN(c2cccc(Oc3ccccc3)c2)S(=O)(=O)c2ccc(F)cc2)cc1

Standard InChI:  InChI=1S/C30H27FN2O6S/c1-2-38-30(35)22-11-15-24(16-12-22)32-29(34)19-20-33(40(36,37)28-17-13-23(31)14-18-28)25-7-6-10-27(21-25)39-26-8-4-3-5-9-26/h3-18,21H,2,19-20H2,1H3,(H,32,34)

Standard InChI Key:  CBKUCVYNAYIMAL-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: 562.62

Molecular Weight (Monoisotopic): 562.1574

AlogP: 6.02

#Rotatable Bonds: 11

Polar Surface Area: 102.01

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.37

CX Basic pKa:

CX LogP: 5.84

CX LogD: 5.84

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.22

Np Likeness Score: -1.58

References

1. Xie H, Li Y, Bai C, Wang R, Liu C, Hao C, Lin B, Cheng M, Zhao D..  (2016)  Discovery of novel N,N-3-phenyl-3-benzylaminopropionanilides as potent inhibitors of cholesteryl ester transfer protein in vivo.,  24  (8): [PMID:26993745] [10.1016/j.bmc.2016.03.002]

Source

Source(1):

• Scientific Literature