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

ID: ALA4872463

PubChem CID: 164622546

Max Phase: Preclinical

Molecular Formula: C34H31NO6S

Molecular Weight: 581.69

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC(=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/C34H31NO6S/c1-33(2)28(30(38)41-27(22-15-9-5-10-16-22)23-17-11-6-12-18-23)35-31(39)34(32(35)42-33)20-19-24(29(37)40-3)25(34)26(36)21-13-7-4-8-14-21/h4-19,25,27-28,32H,20H2,1-3H3/t25?,28-,32+,34?/m0/s1

Standard InChI Key:  YHBARGFLEABGOF-SJCGFAAHSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4872463

   ---

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: 581.69

Molecular Weight (Monoisotopic): 581.1872

AlogP: 5.37

#Rotatable Bonds: 7

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: 5.86

CX LogD: 5.86

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.21

Np Likeness Score: 0.37

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