ID: ALA5271732

Max Phase: Preclinical

Molecular Formula: C61H85N9O8

Molecular Weight: 1072.41

Representations

Canonical SMILES:  NC(=O)CN(Cc1ccc(N)cc1)C(=O)CN(CC1CCCCC1)C(=O)CN(Cc1ccc(N)cc1)C(=O)CCCCCCCCCCCCCCC(=O)N(CC(=O)N(CC(=O)O)Cc1ccccc1)Cc1ccc(N)cc1

Standard InChI:  InChI=1S/C61H85N9O8/c62-52-31-25-49(26-32-52)39-66(42-55(65)71)58(74)45-69(37-47-19-13-11-14-20-47)59(75)43-67(40-50-27-33-53(63)34-28-50)56(72)23-17-9-7-5-3-1-2-4-6-8-10-18-24-57(73)68(41-51-29-35-54(64)36-30-51)44-60(76)70(46-61(77)78)38-48-21-15-12-16-22-48/h12,15-16,21-22,25-36,47H,1-11,13-14,17-20,23-24,37-46,62-64H2,(H2,65,71)(H,77,78)

Standard InChI Key:  YMHKETGFWJPEIO-UHFFFAOYSA-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: 1072.41

Molecular Weight (Monoisotopic): 1071.6521

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