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

ID: ALA4875160

PubChem CID: 164629063

Max Phase: Preclinical

Molecular Formula: C26H25N3O5S

Molecular Weight: 491.57

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(=O)C1=CC2(N=N1)C(=O)N1[C@@H](C(=O)OC(c3ccccc3)c3ccccc3)C(C)(C)S[C@@H]12

Standard InChI:  InChI=1S/C26H25N3O5S/c1-4-33-21(30)18-15-26(28-27-18)23(32)29-20(25(2,3)35-24(26)29)22(31)34-19(16-11-7-5-8-12-16)17-13-9-6-10-14-17/h5-15,19-20,24H,4H2,1-3H3/t20-,24+,26?/m0/s1

Standard InChI Key:  MPGZLJJQSIWXGZ-YNHNLWNQSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4875160

   ---

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: 491.57

Molecular Weight (Monoisotopic): 491.1515

AlogP: 4.03

#Rotatable Bonds: 6

Polar Surface Area: 97.63

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.34

CX LogD: 4.34

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.45

Np Likeness Score: -0.01

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