[3-(1-Biphenyl-4-yl-vinyl)-1,2,5-trioxa-spiro[5.5]undec-9-yl]-phenyl-amine

ID: ALA421754

Chembl Id: CHEMBL421754

PubChem CID: 10432680

Max Phase: Preclinical

Molecular Formula: C28H29NO3

Molecular Weight: 427.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=C(c1ccc(-c2ccccc2)cc1)C1COC2(CCC(Nc3ccccc3)CC2)OO1

Standard InChI:  InChI=1S/C28H29NO3/c1-21(22-12-14-24(15-13-22)23-8-4-2-5-9-23)27-20-30-28(32-31-27)18-16-26(17-19-28)29-25-10-6-3-7-11-25/h2-15,26-27,29H,1,16-20H2

Standard InChI Key:  PXMGCVUEUFFERM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA421754

   N-phenyl-3-[1-(4-phenylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-amine

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: 427.54

Molecular Weight (Monoisotopic): 427.2147

AlogP: 6.46

#Rotatable Bonds: 5

Polar Surface Area: 39.72

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 4.82

CX LogP: 6.46

CX LogD: 6.46

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.47

Np Likeness Score: 0.15

References

1. Singh C, Malik H, Puri SK..  (2004)  Orally active amino functionalized antimalarial 1,2,4-trioxanes.,  14  (2): [PMID:14698181] [10.1016/j.bmcl.2003.10.051]

2. Patel OPS, Beteck RM, Legoabe LJ..  (2021)  Exploration of artemisinin derivatives and synthetic peroxides in antimalarial drug discovery research.,  213  [PMID:33508479] [10.1016/j.ejmech.2021.113193]

Source

Source(1):

• Scientific Literature