3'-amino-4'-benzoyl-5-methoxy-[1,1'-biphenyl]-3-carbonitrile hydrochloride

ID: ALA5206531

Chembl Id: CHEMBL5206531

PubChem CID: 168296060

Max Phase: Preclinical

Molecular Formula: C21H17ClN2O2

Molecular Weight: 328.37

Names and Identifiers

Canonical SMILES:  COc1cc(C#N)cc(-c2ccc(C(=O)c3ccccc3)c(N)c2)c1.Cl

Standard InChI:  InChI=1S/C21H16N2O2.ClH/c1-25-18-10-14(13-22)9-17(11-18)16-7-8-19(20(23)12-16)21(24)15-5-3-2-4-6-15;/h2-12H,23H2,1H3;1H

Standard InChI Key:  QNXCMQGIPXOEMI-UHFFFAOYSA-N

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: 328.37

Molecular Weight (Monoisotopic): 328.1212

AlogP: 4.05

#Rotatable Bonds: 4

Polar Surface Area: 76.11

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.22

CX LogP: 4.60

CX LogD: 4.60

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.58

Np Likeness Score: -0.81

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