ID: ALA5274909

Max Phase: Preclinical

Molecular Formula: C59H80N8O14

Molecular Weight: 1125.33

Representations

Canonical SMILES:  COC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CCCOc1ccc2ccc(OCCCC(=O)N[C@H](CCCCNC(=O)OCc3ccccc3)C(=O)NNC(=O)c3cc(NC(C)=O)ccc3OC)cc2c1)C(C)C)C(C)C

Standard InChI:  InChI=1S/C59H80N8O14/c1-36(2)31-48(55(72)65-53(38(5)6)58(75)78-9)63-57(74)52(37(3)4)64-51(70)21-16-30-80-45-26-23-41-22-25-44(32-42(41)33-45)79-29-15-20-50(69)62-47(19-13-14-28-60-59(76)81-35-40-17-11-10-12-18-40)56(73)67-66-54(71)46-34-43(61-39(7)68)24-27-49(46)77-8/h10-12,17-18,22-27,32-34,36-38,47-48,52-53H,13-16,19-21,28-31,35H2,1-9H3,(H,60,76)(H,61,68)(H,62,69)(H,63,74)(H,64,70)(H,65,72)(H,66,71)(H,67,73)/t47-,48+,52+,53+/m1/s1

Standard InChI Key:  BMSVVWNFMADEMG-WCQONJCXSA-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: 1125.33

Molecular Weight (Monoisotopic): 1124.5794

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Ghosh AK, Osswald HL, Prato G..  (2016)  Recent Progress in the Development of HIV-1 Protease Inhibitors for the Treatment of HIV/AIDS.,  59  (11): [PMID:26799988] [10.1021/acs.jmedchem.5b01697]

Source

Source(1):

• Scientific Literature