ID: ALA4065134

Max Phase: Preclinical

Molecular Formula: C31H32FN3O4

Molecular Weight: 529.61

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(/C=C2/C(C)=C(CC(=O)N3CCN(c4ccncc4)CC3)c3cc(F)ccc32)cc(OC)c1OC

Standard InChI:  InChI=1S/C31H32FN3O4/c1-20-25(15-21-16-28(37-2)31(39-4)29(17-21)38-3)24-6-5-22(32)18-27(24)26(20)19-30(36)35-13-11-34(12-14-35)23-7-9-33-10-8-23/h5-10,15-18H,11-14,19H2,1-4H3/b25-15-

Standard InChI Key:  KOQVDDFRLFJITM-MYYYXRDXSA-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: 529.61

Molecular Weight (Monoisotopic): 529.2377

AlogP: 5.31

#Rotatable Bonds: 7

Polar Surface Area: 64.13

Molecular Species: BASE

HBA: 6

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 8.70

CX LogP: 3.88

CX LogD: 3.05

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.41

Np Likeness Score: -0.84

References

1. Mathew B, Hobrath JV, Connelly MC, Kiplin Guy R, Reynolds RC..  (2017)  Diverse amide analogs of sulindac for cancer treatment and prevention.,  27  (20): [PMID:28935266] [10.1016/j.bmcl.2017.09.022]

Source

Source(1):

• Scientific Literature