ID: ALA5277454

Max Phase: Preclinical

Molecular Formula: C28H28F3N3O2S

Molecular Weight: 527.61

Representations

Canonical SMILES:  CCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2

Standard InChI:  InChI=1S/C28H28F3N3O2S/c1-2-34-25(36)23-24(21-12-5-4-9-18(21)16-27(23)13-6-3-7-14-27)33-26(34)37-17-22(35)32-20-11-8-10-19(15-20)28(29,30)31/h4-5,8-12,15H,2-3,6-7,13-14,16-17H2,1H3,(H,32,35)

Standard InChI Key:  TVMZNWGQRBCXBJ-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: 527.61

Molecular Weight (Monoisotopic): 527.1854

AlogP: 6.44

#Rotatable Bonds: 5

Polar Surface Area: 63.99

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.42

CX Basic pKa:

CX LogP: 6.12

CX LogD: 6.12

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.31

Np Likeness Score: -1.73

References

1. Bora D, Kaushal A, Shankaraiah N..  (2021)  Anticancer potential of spirocompounds in medicinal chemistry: A pentennial expedition.,  215  [PMID:33601313] [10.1016/j.ejmech.2021.113263]

Source

Source(1):

• Scientific Literature