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

ID: ALA4877811

PubChem CID: 164626038

Max Phase: Preclinical

Molecular Formula: C27H39N3O5S

Molecular Weight: 517.69

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)C2CCNCC2)cc1

Standard InChI:  InChI=1S/C27H39N3O5S/c1-20(2)18-30(36(33,34)24-11-9-23(35-3)10-12-24)19-26(31)25(17-21-7-5-4-6-8-21)29-27(32)22-13-15-28-16-14-22/h4-12,20,22,25-26,28,31H,13-19H2,1-3H3,(H,29,32)/t25-,26+/m0/s1

Standard InChI Key:  NTOMRLCGHVNSKO-IZZNHLLZSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4877811

   ---

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: 517.69

Molecular Weight (Monoisotopic): 517.2610

AlogP: 2.43

#Rotatable Bonds: 12

Polar Surface Area: 107.97

Molecular Species: BASE

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.79

CX Basic pKa: 10.17

CX LogP: 2.68

CX LogD: 0.04

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.40

Np Likeness Score: -0.61

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