(S)-1-(3-(difluoromethoxy)benzyl)-4-(5-methoxy-1H-indole-2-carbonyl)-6-(((S)-2-(trifluoromethyl)piperidin-1-yl)methyl)piperazin-2-one

ID: ALA4514681

PubChem CID: 155539420

Max Phase: Preclinical

Molecular Formula: C29H31F5N4O4

Molecular Weight: 594.58

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4cccc(OC(F)F)c4)[C@@H](CN4CCCC[C@H]4C(F)(F)F)C3)cc2c1

Standard InChI:  InChI=1S/C29H31F5N4O4/c1-41-21-8-9-23-19(12-21)13-24(35-23)27(40)37-16-20(15-36-10-3-2-7-25(36)29(32,33)34)38(26(39)17-37)14-18-5-4-6-22(11-18)42-28(30)31/h4-6,8-9,11-13,20,25,28,35H,2-3,7,10,14-17H2,1H3/t20-,25-/m0/s1

Standard InChI Key:  XNSUPXJOGGNEFL-CPJSRVTESA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4514681

   ---

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: 594.58

Molecular Weight (Monoisotopic): 594.2265

AlogP: 5.05

#Rotatable Bonds: 8

Polar Surface Area: 78.11

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 2.72

CX LogP: 4.52

CX LogD: 4.52

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.37

Np Likeness Score: -1.34

References

1. Plewe MB, Whitby LR, Naik S, Brown ER, Sokolova NV, Gantla VR, York J, Nunberg JH, Zhang L, Kalveram B, Freiberg AN, Boger DL, Henkel G, McCormack K..  (2019)  SAR studies of 4-acyl-1,6-dialkylpiperazin-2-one arenavirus cell entry inhibitors.,  29  (22): [PMID:31537423] [10.1016/j.bmcl.2019.08.024]

Source

Source(1):

• Scientific Literature