5-[3-(hydroxymethyl)phenyl]-3-[5-(piperazin-1-yl)-1H-1,3-benzodiazol-2-yl]-1,2-dihydropyridin-2-one

ID: ALA5279930

Chembl Id: CHEMBL5279930

Max Phase: Preclinical

Molecular Formula: C23H23N5O2

Molecular Weight: 401.47

Names and Identifiers

Canonical SMILES:  O=c1[nH]cc(-c2cccc(CO)c2)cc1-c1nc2cc(N3CCNCC3)ccc2[nH]1

Standard InChI:  InChI=1S/C23H23N5O2/c29-14-15-2-1-3-16(10-15)17-11-19(23(30)25-13-17)22-26-20-5-4-18(12-21(20)27-22)28-8-6-24-7-9-28/h1-5,10-13,24,29H,6-9,14H2,(H,25,30)(H,26,27)

Standard InChI Key:  WCUYLEVIRQOTLK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5279930

   ---

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: 401.47

Molecular Weight (Monoisotopic): 401.1852

AlogP: 2.49

#Rotatable Bonds: 4

Polar Surface Area: 97.04

Molecular Species: BASE

HBA: 5

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.55

CX Basic pKa: 8.85

CX LogP: 1.38

CX LogD: 0.21

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.42

Np Likeness Score: -0.72

References

1. Cheng B, Yuan WE, Su J, Liu Y, Chen J..  (2018)  Recent advances in small molecule based cancer immunotherapy.,  157  [PMID:30125720] [10.1016/j.ejmech.2018.08.028]

Source

Source(1):

• Scientific Literature