ID: ALA4764258

Max Phase: Preclinical

Molecular Formula: C24H28F3N3O3S

Molecular Weight: 495.57

Molecule Type: Unknown

Representations

Canonical SMILES:  COC(=O)/C=C/c1cc(C(F)(F)F)cc2c(=O)nc(N3CCN(CC4CCCCC4)CC3)sc12

Standard InChI:  InChI=1S/C24H28F3N3O3S/c1-33-20(31)8-7-17-13-18(24(25,26)27)14-19-21(17)34-23(28-22(19)32)30-11-9-29(10-12-30)15-16-5-3-2-4-6-16/h7-8,13-14,16H,2-6,9-12,15H2,1H3/b8-7+

Standard InChI Key:  NCXSRNUEMUZOLT-BQYQJAHWSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 495.57

Molecular Weight (Monoisotopic): 495.1803

AlogP: 4.56

#Rotatable Bonds: 5

Polar Surface Area: 62.74

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.63

CX LogP: 5.13

CX LogD: 4.70

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.45

Np Likeness Score: -1.13

References

1. Liu L,Kong C,Fumagalli M,Savková K,Xu Y,Huszár S,Sammartino JC,Fan D,Chiarelli LR,Mikušová K,Sun Z,Qiao C.  (2020)  Design, synthesis and evaluation of covalent inhibitors of DprE1 as antitubercular agents.,  208  [PMID:32898793] [10.1016/j.ejmech.2020.112773]

Source

Source(1):

• Scientific Literature