(S)-N-(1-(5-(2-methoxyquinolin-3-yl)oxazol-2-yl)-7-oxononyl)quinuclidine-4-carboxamide

ID: ALA5282110

Chembl Id: CHEMBL5282110

Max Phase: Preclinical

Molecular Formula: C30H38N4O4

Molecular Weight: 518.66

Names and Identifiers

Canonical SMILES:  CCC(=O)CCCCC[C@H](NC(=O)C12CCN(CC1)CC2)c1ncc(-c2cc3ccccc3nc2OC)o1

Standard InChI:  InChI=1S/C30H38N4O4/c1-3-22(35)10-5-4-6-12-25(33-29(36)30-13-16-34(17-14-30)18-15-30)28-31-20-26(38-28)23-19-21-9-7-8-11-24(21)32-27(23)37-2/h7-9,11,19-20,25H,3-6,10,12-18H2,1-2H3,(H,33,36)/t25-/m0/s1

Standard InChI Key:  NBVPHNBDESFHFB-VWLOTQADSA-N

Alternative Forms

1. Parent:

   

   ALA5282110

   ---

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: 518.66

Molecular Weight (Monoisotopic): 518.2893

AlogP: 5.47

#Rotatable Bonds: 12

Polar Surface Area: 97.56

Molecular Species: BASE

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.57

CX Basic pKa: 8.81

CX LogP: 4.24

CX LogD: 2.82

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.32

Np Likeness Score: -0.13

References

1. Bresciani A, Ontoria JM, Biancofiore I, Cellucci A, Ciammaichella A, Di Marco A, Ferrigno F, Francone A, Malancona S, Monteagudo E, Nizi E, Pace P, Ponzi S, Rossetti I, Veneziano M, Summa V, Harper S..  (2019)  Improved Selective Class I HDAC and Novel Selective HDAC3 Inhibitors: Beyond Hydroxamic Acids and Benzamides.,  10  (4): [PMID:30996783] [10.1021/acsmedchemlett.8b00517]

Source

Source(1):

• Scientific Literature