cis/trans-N-(2,4-dichlorophenethyl)-2-(2-(2,4-dichlorophenethyl)-2H-1,2,3-triazol-4-yl)-1-(3,3-diphenylpropyl)-4-oxoazetidine-2-carboxamide

ID: ALA2391759

PubChem CID: 73350511

Max Phase: Preclinical

Molecular Formula: C37H33Cl4N5O2

Molecular Weight: 721.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1CC(C(=O)NCCc2ccc(Cl)cc2Cl)(c2cnn(CCc3ccc(Cl)cc3Cl)n2)N1CCC(c1ccccc1)c1ccccc1

Standard InChI:  InChI=1S/C37H33Cl4N5O2/c38-29-13-11-27(32(40)21-29)15-18-42-36(48)37(34-24-43-46(44-34)20-16-28-12-14-30(39)22-33(28)41)23-35(47)45(37)19-17-31(25-7-3-1-4-8-25)26-9-5-2-6-10-26/h1-14,21-22,24,31H,15-20,23H2,(H,42,48)

Standard InChI Key:  MPNVOXCFJNBNCN-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2391759

   N-[2-(2,4-dichlorophenyl)ethyl]-2-[2-[2-(2,4-dichlorophenyl)ethyl]triazol-4-yl]-1-(3,3-diphenylpropyl)-4-oxoazetidine-2-carboxamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 721.52

Molecular Weight (Monoisotopic): 719.1388

AlogP: 8.14

#Rotatable Bonds: 13

Polar Surface Area: 80.12

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 8.72

CX LogD: 8.72

Aromatic Rings: 5

Heavy Atoms: 48

QED Weighted: 0.12

Np Likeness Score: -0.74

References

1. Corredor M, Bujons J, Orzáez M, Sancho M, Pérez-Payá E, Alfonso I, Messeguer A..  (2013)  Optimizing the control of apoptosis by amide/triazole isosteric substitution in a constrained peptoid.,  63  [PMID:23624308] [10.1016/j.ejmech.2013.03.004]

Source

Source(1):

• Scientific Literature