(S)-methyl 2-((S)-2-((S)-2-(4-(7-(4-((R)-1-(1-(2-amino-2-oxoethyl)-2-oxo-1,2-dihydropyridin-3-ylamino)-6-(benzyloxycarbonylamino)-1-oxohexan-2-ylamino)-4-oxobutoxy)naphthalen-2-yloxy)butanamido)-3-methylbutanamido)-4-methylpentanamido)-3-methylbutanoate

ID: ALA5285510

Max Phase: Preclinical

Molecular Formula: C56H76N8O13

Molecular Weight: 1069.27

Names and Identifiers

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)Nc3cccn(CC(N)=O)c3=O)cc2c1)C(C)C)C(C)C

Standard InChI:  InChI=1S/C56H76N8O13/c1-35(2)30-45(52(69)63-50(37(5)6)55(72)74-7)61-53(70)49(36(3)4)62-48(67)21-15-29-76-42-25-23-39-22-24-41(31-40(39)32-42)75-28-14-20-47(66)59-43(51(68)60-44-19-13-27-64(54(44)71)33-46(57)65)18-11-12-26-58-56(73)77-34-38-16-9-8-10-17-38/h8-10,13,16-17,19,22-25,27,31-32,35-37,43,45,49-50H,11-12,14-15,18,20-21,26,28-30,33-34H2,1-7H3,(H2,57,65)(H,58,73)(H,59,66)(H,60,68)(H,61,70)(H,62,67)(H,63,69)/t43-,45+,49+,50+/m1/s1

Standard InChI Key:  XIJJGLAIQXYXEV-FLOGJHMHSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5285510

   ---

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

Calculated Properties

Molecular Weight: 1069.27

Molecular Weight (Monoisotopic): 1068.5532

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