Benzhydryl spiro[penicillanate-6,3'-(5-benzhydryloxycarbonyl-3H-pyrazole)]

ID: ALA4867242

PubChem CID: 164619691

Max Phase: Preclinical

Molecular Formula: C37H31N3O5S

Molecular Weight: 629.74

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1(C)S[C@H]2N(C(=O)C23C=C(C(=O)OC(c2ccccc2)c2ccccc2)N=N3)[C@H]1C(=O)OC(c1ccccc1)c1ccccc1

Standard InChI:  InChI=1S/C37H31N3O5S/c1-36(2)31(33(42)45-30(26-19-11-5-12-20-26)27-21-13-6-14-22-27)40-34(43)37(35(40)46-36)23-28(38-39-37)32(41)44-29(24-15-7-3-8-16-24)25-17-9-4-10-18-25/h3-23,29-31,35H,1-2H3/t31-,35+,37?/m0/s1

Standard InChI Key:  OJYWHHORRXSZRJ-SNTLLTFOSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4867242

   ---

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: 629.74

Molecular Weight (Monoisotopic): 629.1984

AlogP: 6.80

#Rotatable Bonds: 8

Polar Surface Area: 97.63

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: 7.49

CX LogD: 7.49

Aromatic Rings: 4

Heavy Atoms: 46

QED Weighted: 0.16

Np Likeness Score: 0.02

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