3-(3,4-dimethoxyphenyl)-1-(3-(4-(((2S,3R)-3-hydroxy-4-((N-isobutyl-4-methoxyphenyl)sulfonamido)-1-phenylbutan-2-yl)amino)-4-oxobutanamido)phenyl)propyl 1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate

ID: ALA5274597

Max Phase: Preclinical

Molecular Formula: C55H72N4O12S

Molecular Weight: 1013.26

Names and Identifiers

Canonical SMILES:  CCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)OC(CCc1ccc(OC)c(OC)c1)c1cccc(NC(=O)CCC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(OC)cc2)c1

Standard InChI:  InChI=1S/C55H72N4O12S/c1-9-55(4,5)52(63)53(64)59-31-14-13-20-45(59)54(65)71-47(27-21-39-22-28-48(69-7)49(33-39)70-8)40-18-15-19-41(34-40)56-50(61)29-30-51(62)57-44(32-38-16-11-10-12-17-38)46(60)36-58(35-37(2)3)72(66,67)43-25-23-42(68-6)24-26-43/h10-12,15-19,22-26,28,33-34,37,44-47,60H,9,13-14,20-21,27,29-32,35-36H2,1-8H3,(H,56,61)(H,57,62)/t44-,45?,46+,47?/m0/s1

Standard InChI Key:  SLEHHVDVGRMINA-BRVVTCAVSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5274597

   ---

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: 1013.26

Molecular Weight (Monoisotopic): 1012.4867

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