ID: ALA4763381

Max Phase: Preclinical

Molecular Formula: C23H27F3N4O2S

Molecular Weight: 480.56

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C23H27F3N4O2S/c24-23(25,26)17-12-16(6-7-19(27)31)20-18(13-17)21(32)28-22(33-20)30-10-8-29(9-11-30)14-15-4-2-1-3-5-15/h6-7,12-13,15H,1-5,8-11,14H2,(H2,27,31)/b7-6+

Standard InChI Key:  BNVSZORMQRZHFC-VOTSOKGWSA-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: 480.56

Molecular Weight (Monoisotopic): 480.1807

AlogP: 3.88

#Rotatable Bonds: 5

Polar Surface Area: 79.53

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.63

CX LogP: 3.94

CX LogD: 3.51

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.66

Np Likeness Score: -1.29

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