(3'R,6R,8S)-6-(cycloocta-1,3,5,7-tetraenyl)-8-hydroxy-8-methyl-2-phenyl-7,8-dihydrospiro[[1,2,4]triazolo[1,2-a]pyridazine-5,3'-chroman]-1,3,4'(2H,6H)-trione

ID: ALA4530669

Chembl Id: CHEMBL4530669

PubChem CID: 155545987

Max Phase: Preclinical

Molecular Formula: C29H25N3O5

Molecular Weight: 495.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@]1(O)C[C@H](C2=C/C=C\C=C/C=C\2)[C@]2(COc3ccccc3C2=O)n2c(=O)n(-c3ccccc3)c(=O)n21

Standard InChI:  InChI=1S/C29H25N3O5/c1-28(36)18-23(20-12-6-3-2-4-7-13-20)29(19-37-24-17-11-10-16-22(24)25(29)33)32-27(35)30(26(34)31(28)32)21-14-8-5-9-15-21/h2-17,23,36H,18-19H2,1H3/b3-2-,4-2-,6-3-,7-4-,12-6-,13-7-,20-12+,20-13+/t23-,28+,29+/m1/s1

Standard InChI Key:  ORFFDQFWLRDVQN-XTARYGMQSA-N

Alternative Forms

1. Parent:

   

   ALA4530669

   ---

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: 495.54

Molecular Weight (Monoisotopic): 495.1794

AlogP: 3.06

#Rotatable Bonds: 2

Polar Surface Area: 95.46

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.97

CX Basic pKa: ┄

CX LogP: 3.68

CX LogD: 3.68

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.59

Np Likeness Score: 0.58

References

1. Xing H, Houston SD, Chen X, Jin DY, Savage GP, Tie JK, Williams CM..  (2019)  Determining the necessity of phenyl ring π-character in warfarin.,  29  (15): [PMID:31147103] [10.1016/j.bmcl.2019.05.039]

Source

Source(1):

• Scientific Literature