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

ID: ALA4861134

PubChem CID: 164617064

Max Phase: Preclinical

Molecular Formula: C37H37NO6S

Molecular Weight: 623.77

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(C)OC(=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/C37H37NO6S/c1-35(2,3)44-31(40)26-21-22-37(27(26)28(39)23-15-9-6-10-16-23)33(42)38-30(36(4,5)45-34(37)38)32(41)43-29(24-17-11-7-12-18-24)25-19-13-8-14-20-25/h6-21,27,29-30,34H,22H2,1-5H3/t27?,30-,34+,37?/m0/s1

Standard InChI Key:  LUMWCIBFMXCWFT-BWYIGVTBSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4861134

   ---

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: 623.77

Molecular Weight (Monoisotopic): 623.2342

AlogP: 6.54

#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: 6.91

CX LogD: 6.91

Aromatic Rings: 3

Heavy Atoms: 45

QED Weighted: 0.17

Np Likeness Score: 0.25

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