ID: ALA4854249

Max Phase: Preclinical

Molecular Formula: C33H26BrN5O2

Molecular Weight: 604.51

Molecule Type: Unknown

Representations

Canonical SMILES:  N/C(=N\O)c1cccc(-c2ccc3c(c2)c2cc(-c4cccc(/C(N)=N/O)c4)ccc2n3Cc2cccc(Br)c2)c1

Standard InChI:  InChI=1S/C33H26BrN5O2/c34-27-9-1-4-20(14-27)19-39-30-12-10-23(21-5-2-7-25(15-21)32(35)37-40)17-28(30)29-18-24(11-13-31(29)39)22-6-3-8-26(16-22)33(36)38-41/h1-18,40-41H,19H2,(H2,35,37)(H2,36,38)

Standard InChI Key:  IFJUAQPWGDLDDD-UHFFFAOYSA-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: 604.51

Molecular Weight (Monoisotopic): 603.1270

AlogP: 7.13

#Rotatable Bonds: 6

Polar Surface Area: 122.15

Molecular Species: NEUTRAL

HBA: 5

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 8.84

CX Basic pKa: 5.18

CX LogP: 6.94

CX LogD: 6.92

Aromatic Rings: 6

Heavy Atoms: 41

QED Weighted: 0.07

Np Likeness Score: -0.68

References

1. Swarbrick C, Zogali V, Chan KWK, Kiousis D, Gwee CP, Wang S, Lescar J, Luo D, von Itzstein M, Matsoukas MT, Panagiotakopoulos G, Vasudevan SG, Rassias G..  (2021)  Amidoxime prodrugs convert to potent cell-active multimodal inhibitors of the dengue virus protease.,  224  [PMID:34298282] [10.1016/j.ejmech.2021.113695]

Source

Source(1):

• Scientific Literature