4-((1H-1,2,4-triazol-1-yOmethyl)-2-(3'-chloro-[1,1'-biphenyl]-4-yl)-4-phenyl-4,5-dihydrooxazole

ID: ALA4876265

PubChem CID: 164627239

Max Phase: Preclinical

Molecular Formula: C24H19ClN4O

Molecular Weight: 414.90

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Clc1cccc(-c2ccc(C3=NC(Cn4cncn4)(c4ccccc4)CO3)cc2)c1

Standard InChI:  InChI=1S/C24H19ClN4O/c25-22-8-4-5-20(13-22)18-9-11-19(12-10-18)23-28-24(15-30-23,14-29-17-26-16-27-29)21-6-2-1-3-7-21/h1-13,16-17H,14-15H2

Standard InChI Key:  NEMOZDBJEMPWPG-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    7.5545   -8.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2120   -6.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1666   -9.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7485   -9.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5177   -7.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8966  -11.7294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9132   -9.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9106  -12.6195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3069  -11.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0810  -11.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2285   -9.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0833  -10.2222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6211   -9.0139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2609  -10.6657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0457  -10.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2516   -9.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6664   -9.0874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8838   -9.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1746   -5.9469    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  1 25  2  0
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 27 28  1  0
 28 29  2  0
 29  1  1  0
  6 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4876265

   ---

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: 414.90

Molecular Weight (Monoisotopic): 414.1247

AlogP: 4.97

#Rotatable Bonds: 5

Polar Surface Area: 52.30

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.39

CX LogP: 5.31

CX LogD: 5.31

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.46

Np Likeness Score: -0.77

References

1. Zhao L, Yin W, Sun Y, Sun N, Tian L, Zheng Y, Zhang C, Zhao S, Su X, Zhao D, Cheng M..  (2021)  Improving the metabolic stability of antifungal compounds based on a scaffold hopping strategy: Design, synthesis, and structure-activity relationship studies of dihydrooxazole derivatives.,  224  [PMID:34364163] [10.1016/j.ejmech.2021.113715]

Source

Source(1):

• Scientific Literature