ID: ALA3809646

Max Phase: Preclinical

Molecular Formula: C26H21FN4O4S

Molecular Weight: 504.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(Cc1ccc(F)cc1)C(=O)c1ccc(-c2cc(C3=C(N4CC4)C(=O)C=C(N4CC4)C3=O)no2)s1

Standard InChI:  InChI=1S/C26H21FN4O4S/c1-29(14-15-2-4-16(27)5-3-15)26(34)22-7-6-21(36-22)20-12-17(28-35-20)23-24(31-10-11-31)19(32)13-18(25(23)33)30-8-9-30/h2-7,12-13H,8-11,14H2,1H3

Standard InChI Key:  BOYNKAKWHWXLOY-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: 504.54

Molecular Weight (Monoisotopic): 504.1268

AlogP: 3.19

#Rotatable Bonds: 7

Polar Surface Area: 86.50

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.06

CX LogD: 3.06

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.36

Np Likeness Score: -1.26

References

1. Swapnaja KJ, Yennam S, Chavali M, Poornachandra Y, Kumar CG, Muthusamy K, Jayaraman VB, Arumugam P, Balasubramanian S, Sriram KK..  (2016)  Design, synthesis and biological evaluation of diaziridinyl quinone isoxazole hybrids.,  117  [PMID:27089214] [10.1016/j.ejmech.2016.03.042]

Source

Source(1):

• Scientific Literature