Benzhydryl spiro[penicillanate-6,3'(4,5-dibenzhydryloxycarbonyl-3H-pyrazole)]

ID: ALA4867240

PubChem CID: 164619689

Max Phase: Preclinical

Molecular Formula: C51H41N3O7S

Molecular Weight: 839.97

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: CC1(C)S[C@H]2N(C(=O)C23N=NC(C(=O)OC(c2ccccc2)c2ccccc2)=C3C(=O)OC(c2ccccc2)c2ccccc2)[C@H]1C(=O)OC(c1ccccc1)c1ccccc1

Standard InChI: InChI=1S/C51H41N3O7S/c1-50(2)44(47(57)61-43(37-29-17-7-18-30-37)38-31-19-8-20-32-38)54-48(58)51(49(54)62-50)39(45(55)59-41(33-21-9-3-10-22-33)34-23-11-4-12-24-34)40(52-53-51)46(56)60-42(35-25-13-5-14-26-35)36-27-15-6-16-28-36/h3-32,41-44,49H,1-2H3/t44-,49+,51?/m0/s1

Standard InChI Key: IFLPDNIITMYJBC-JPPGUVCOSA-N

Molfile:

 
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M  END

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

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: 839.97	Molecular Weight (Monoisotopic): 839.2665	AlogP: 9.51	#Rotatable Bonds: 12
Polar Surface Area: 123.93	Molecular Species: NEUTRAL	HBA: 10	HBD: ┄
#RO5 Violations: 2	HBA (Lipinski): 10	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): 2
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: 10.82	CX LogD: 10.82
Aromatic Rings: 6	Heavy Atoms: 62	QED Weighted: 0.07	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]

Benzhydryl spiro[penicillanate-6,3'(4,5-dibenzhydryloxycarbonyl-3H-pyrazole)]

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source