ID: ALA82234

Max Phase: Preclinical

Molecular Formula: C27H22F3N5O6

Molecular Weight: 569.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(NC(=O)N1CCN(C(=O)CN2C(=O)C(=O)c3cc(OC(F)(F)F)ccc32)CC1)Nc1cccc2ccccc12

Standard InChI:  InChI=1S/C27H22F3N5O6/c28-27(29,30)41-17-8-9-21-19(14-17)23(37)24(38)35(21)15-22(36)33-10-12-34(13-11-33)26(40)32-25(39)31-20-7-3-5-16-4-1-2-6-18(16)20/h1-9,14H,10-13,15H2,(H2,31,32,39,40)

Standard InChI Key:  IQSHNKNWNQVLDJ-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: 569.50

Molecular Weight (Monoisotopic): 569.1522

AlogP: 3.35

#Rotatable Bonds: 4

Polar Surface Area: 128.36

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.96

CX Basic pKa:

CX LogP: 2.99

CX LogD: 2.99

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.46

Np Likeness Score: -1.38

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