benzyl ((2R,5R)-6-methyl-3-oxo-1-phenyl-5-((4-sulfamoylphenethyl)carbamoyl)heptan-2-yl)carbamate

ID: ALA5203578

PubChem CID: 168293434

Max Phase: Preclinical

Molecular Formula: C31H37N3O6S

Molecular Weight: 579.72

Names and Identifiers

Canonical SMILES:  CC(C)[C@@H](CC(=O)[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)NCCc1ccc(S(N)(=O)=O)cc1

Standard InChI:  InChI=1S/C31H37N3O6S/c1-22(2)27(30(36)33-18-17-23-13-15-26(16-14-23)41(32,38)39)20-29(35)28(19-24-9-5-3-6-10-24)34-31(37)40-21-25-11-7-4-8-12-25/h3-16,22,27-28H,17-21H2,1-2H3,(H,33,36)(H,34,37)(H2,32,38,39)/t27-,28-/m1/s1

Standard InChI Key:  XOGCOHICXHZUBW-VSGBNLITSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5203578

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 579.72

Molecular Weight (Monoisotopic): 579.2403

AlogP: 3.76

#Rotatable Bonds: 14

Polar Surface Area: 144.66

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.22

CX Basic pKa: ┄

CX LogP: 4.71

CX LogD: 4.70

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.27

Np Likeness Score: -0.47

References

1. Kumar S, Rulhania S, Jaswal S, Monga V..  (2021)  Recent advances in the medicinal chemistry of carbonic anhydrase inhibitors.,  209  [PMID:33121862] [10.1016/j.ejmech.2020.112923]

Source

Source(1):

• Scientific Literature