ID: ALA5200803

Max Phase: Preclinical

Molecular Formula: C15H16F3NO4

Molecular Weight: 331.29

Representations

Canonical SMILES:  Cn1ccc2c(CCCO)cc(O)c(C(=O)OCC(F)(F)F)c21

Standard InChI:  InChI=1S/C15H16F3NO4/c1-19-5-4-10-9(3-2-6-20)7-11(21)12(13(10)19)14(22)23-8-15(16,17)18/h4-5,7,20-21H,2-3,6,8H2,1H3

Standard InChI Key:  FFJLOGWFCHNICP-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 331.29

Molecular Weight (Monoisotopic): 331.1031

AlogP: 2.53

#Rotatable Bonds: 5

Polar Surface Area: 71.69

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.60

CX Basic pKa:

CX LogP: 3.57

CX LogD: 3.56

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.83

Np Likeness Score: 0.03

References

1. Guerra Faura G, Wu B, Oyelere AK, France S..  (2022)  Synthetic methodology-enabled discovery of a tunable indole template for COX-1 inhibition and anti-cancer activity.,  57  [PMID:35134642] [10.1016/j.bmc.2022.116633]

Source

Source(1):

• Scientific Literature