Benzhydryl spiro[penicillanate-6,3'-(5-(2-naphthoxy)carbonyl-3H-pyrazole)]

ID: ALA4848811

PubChem CID: 164617781

Max Phase: Preclinical

Molecular Formula: C34H27N3O5S

Molecular Weight: 589.67

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1(C)S[C@H]2N(C(=O)C23C=C(C(=O)Oc2ccc4ccccc4c2)N=N3)[C@H]1C(=O)OC(c1ccccc1)c1ccccc1

Standard InChI:  InChI=1S/C34H27N3O5S/c1-33(2)28(30(39)42-27(22-12-5-3-6-13-22)23-14-7-4-8-15-23)37-31(40)34(32(37)43-33)20-26(35-36-34)29(38)41-25-18-17-21-11-9-10-16-24(21)19-25/h3-20,27-28,32H,1-2H3/t28-,32+,34?/m0/s1

Standard InChI Key:  NLJMCLKEVBWYBA-SELRPMDLSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4848811

   ---

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: 589.67

Molecular Weight (Monoisotopic): 589.1671

AlogP: 6.23

#Rotatable Bonds: 6

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: 6.63

CX LogD: 6.63

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.15

Np Likeness Score: -0.05

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