(1'R,6R)-Benzhydiyl spiro[penicillanate-6,1'-(2-benzoyl-3-ethoxycarbonyl(cyclopent-3-enyl))]

ID: ALA4863153

PubChem CID: 164624881

Max Phase: Preclinical

Molecular Formula: C35H33NO6S

Molecular Weight: 595.72

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(=O)C1=CCC2(C(=O)N3[C@@H](C(=O)OC(c4ccccc4)c4ccccc4)C(C)(C)S[C@@H]32)C1C(=O)c1ccccc1

Standard InChI:  InChI=1S/C35H33NO6S/c1-4-41-30(38)25-20-21-35(26(25)27(37)22-14-8-5-9-15-22)32(40)36-29(34(2,3)43-33(35)36)31(39)42-28(23-16-10-6-11-17-23)24-18-12-7-13-19-24/h5-20,26,28-29,33H,4,21H2,1-3H3/t26?,29-,33+,35?/m0/s1

Standard InChI Key:  LANRFPNDTWEPPA-IUISRAGGSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4863153

   ---

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: 595.72

Molecular Weight (Monoisotopic): 595.2029

AlogP: 5.76

#Rotatable Bonds: 8

Polar Surface Area: 89.98

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.21

CX LogD: 6.21

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.19

Np Likeness Score: 0.28

References

1. Alves NG, Bártolo I, Alves AJS, Fontinha D, Francisco D, Lopes SMM, Soares MIL, Simões CJV, Prudêncio M, Taveira N, Pinho E Melo TMVD..  (2021)  Synthesis and structure-activity relationships of new chiral spiro-β-lactams highly active against HIV-1 and Plasmodium.,  219  [PMID:33887681] [10.1016/j.ejmech.2021.113439]

Source

Source(1):

• Scientific Literature