(3',5'-dimethoxy-[1,1'-biphenyl]-4-yl)(phenyl)methanone

ID: ALA5199288

Chembl Id: CHEMBL5199288

PubChem CID: 168292236

Max Phase: Preclinical

Molecular Formula: C21H18O3

Molecular Weight: 318.37

Names and Identifiers

Canonical SMILES:  COc1cc(OC)cc(-c2ccc(C(=O)c3ccccc3)cc2)c1

Standard InChI:  InChI=1S/C21H18O3/c1-23-19-12-18(13-20(14-19)24-2)15-8-10-17(11-9-15)21(22)16-6-4-3-5-7-16/h3-14H,1-2H3

Standard InChI Key:  BEDIRYIWZIFZIL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5199288

   ---

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: 318.37

Molecular Weight (Monoisotopic): 318.1256

AlogP: 4.60

#Rotatable Bonds: 5

Polar Surface Area: 35.53

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.76

CX LogD: 4.76

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.64

Np Likeness Score: -0.30

References

1. Cheng B, Zhu G, Meng L, Wu G, Chen Q, Ma S..  (2022)  Identification and optimization of biphenyl derivatives as novel tubulin inhibitors targeting colchicine-binding site overcoming multidrug resistance.,  228  [PMID:34794817] [10.1016/j.ejmech.2021.113930]

Source

Source(1):

• Scientific Literature