ID: ALA84471

Max Phase: Preclinical

Molecular Formula: C21H12F3NO4

Molecular Weight: 399.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CN1C(=O)C(=O)c2cc(OC(F)(F)F)ccc21)c1ccc2ccccc2c1

Standard InChI:  InChI=1S/C21H12F3NO4/c22-21(23,24)29-15-7-8-17-16(10-15)19(27)20(28)25(17)11-18(26)14-6-5-12-3-1-2-4-13(12)9-14/h1-10H,11H2

Standard InChI Key:  DEDOTKKBUCBQDO-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: 399.32

Molecular Weight (Monoisotopic): 399.0718

AlogP: 4.15

#Rotatable Bonds: 4

Polar Surface Area: 63.68

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.47

CX LogD: 4.47

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.49

Np Likeness Score: -0.86

References

1. Shuttleworth SJ, Nasturica D, Gervais C, Siddiqui MA, Rando RF, Lee N..  (2000)  Parallel synthesis of isatin-based serine protease inhibitors.,  10  (22): [PMID:11086715] [10.1016/s0960-894x(00)00523-0]

Source

Source(1):

• Scientific Literature