(S)-N-((2S,3R)-4-(4-amino-N-isobutylphenylsulfonamido)-3-hydroxy-1-phenylbutan-2-yl)piperidine-3-carboxamide

ID: ALA4868416

PubChem CID: 164624195

Max Phase: Preclinical

Molecular Formula: C26H38N4O4S

Molecular Weight: 502.68

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCNC1)S(=O)(=O)c1ccc(N)cc1

Standard InChI:  InChI=1S/C26H38N4O4S/c1-19(2)17-30(35(33,34)23-12-10-22(27)11-13-23)18-25(31)24(15-20-7-4-3-5-8-20)29-26(32)21-9-6-14-28-16-21/h3-5,7-8,10-13,19,21,24-25,28,31H,6,9,14-18,27H2,1-2H3,(H,29,32)/t21-,24-,25+/m0/s1

Standard InChI Key:  GFVONONAIXMHFG-GVXSCFBNSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4868416

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 502.68

Molecular Weight (Monoisotopic): 502.2614

AlogP: 2.00

#Rotatable Bonds: 11

Polar Surface Area: 124.76

Molecular Species: BASE

HBA: 6

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.84

CX Basic pKa: 9.60

CX LogP: 2.17

CX LogD: 0.00

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.35

Np Likeness Score: -0.57

References

1. Zhu M, Zhou H, Ma L, Dong B, Zhou J, Zhang G, Wang M, Wang J, Cen S, Wang Y..  (2021)  Design and evaluation of novel piperidine HIV-1 protease inhibitors with potency against DRV-resistant variants.,  220  [PMID:33906049] [10.1016/j.ejmech.2021.113450]

Source

Source(1):

• Scientific Literature