ID: ALA5284950

Max Phase: Preclinical

Molecular Formula: C27H18F12N4OS

Molecular Weight: 674.51

Representations

Canonical SMILES:  CON1c2ccccc2[C@@]2(CN=C(Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)S2)[C@H]1Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1

Standard InChI:  InChI=1S/C27H18F12N4OS/c1-44-43-20-5-3-2-4-19(20)23(21(43)41-17-8-13(24(28,29)30)6-14(9-17)25(31,32)33)12-40-22(45-23)42-18-10-15(26(34,35)36)7-16(11-18)27(37,38)39/h2-11,21,41H,12H2,1H3,(H,40,42)/t21-,23-/m0/s1

Standard InChI Key:  AYYUSFVUEKRCDG-GMAHTHKFSA-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: 674.51

Molecular Weight (Monoisotopic): 674.1010

AlogP: 8.99

#Rotatable Bonds: 4

Polar Surface Area: 48.89

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.08

CX Basic pKa: 5.41

CX LogP: 9.10

CX LogD: 9.09

Aromatic Rings: 3

Heavy Atoms: 45

QED Weighted: 0.27

Np Likeness Score: -0.43

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