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

ID: ALA4870208

PubChem CID: 164620287

Max Phase: Preclinical

Molecular Formula: C41H37NO7S

Molecular Weight: 687.81

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1(C)S[C@H]2N(C(=O)C23CC=C(C(=O)OCc2ccccc2)C3C(=O)OCc2ccccc2)[C@H]1C(=O)OC(c1ccccc1)c1ccccc1

Standard InChI:  InChI=1S/C41H37NO7S/c1-40(2)34(37(45)49-33(29-19-11-5-12-20-29)30-21-13-6-14-22-30)42-38(46)41(39(42)50-40)24-23-31(35(43)47-25-27-15-7-3-8-16-27)32(41)36(44)48-26-28-17-9-4-10-18-28/h3-23,32-34,39H,24-26H2,1-2H3/t32?,34-,39+,41?/m0/s1

Standard InChI Key:  SMLRTCCRLRUVKJ-WQEMCBDFSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4870208

   ---

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: 687.81

Molecular Weight (Monoisotopic): 687.2291

AlogP: 6.80

#Rotatable Bonds: 10

Polar Surface Area: 99.21

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 7.70

CX LogD: 7.70

Aromatic Rings: 4

Heavy Atoms: 50

QED Weighted: 0.10

Np Likeness Score: 0.26

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