ID: ALA5288550

Max Phase: Preclinical

Molecular Formula: C77H120N6O12

Molecular Weight: 1321.84

Representations

Canonical SMILES:  CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCC(=O)O[C@H](CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1

Standard InChI:  InChI=1S/C77H120N6O12/c1-6-8-10-12-14-16-18-20-22-24-26-28-33-45-70(85)92-56-62(57-93-71(86)46-34-29-27-25-23-21-19-17-15-13-11-9-7-2)94-72(87)49-50-73(88)95-68(55-83-54-61-43-36-35-42-60(61)52-67(83)76(91)82-77(3,4)5)65(51-58-39-31-30-32-40-58)80-75(90)66(53-69(78)84)81-74(89)64-48-47-59-41-37-38-44-63(59)79-64/h30-32,37-41,44,47-48,60-62,65-68H,6-29,33-36,42-43,45-46,49-57H2,1-5H3,(H2,78,84)(H,80,90)(H,81,89)(H,82,91)/t60-,61+,65-,66-,67-,68+/m0/s1

Standard InChI Key:  SJVRSASDVBBNHY-AXAUGZSESA-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: 1321.84

Molecular Weight (Monoisotopic): 1320.8964

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. Subbaiah MAM, Meanwell NA, Kadow JF..  (2017)  Design strategies in the prodrugs of HIV-1 protease inhibitors to improve the pharmaceutical properties.,  139  [PMID:28865281] [10.1016/j.ejmech.2017.07.044]

Source

Source(1):

• Scientific Literature