(S)-7-(2-(5-cyano-1H-indol-1-yl)acetamido)-7-(5-(4-((dimethylamino)methyl)phenyl)-1H-imidazol-2-yl)-N-methylheptanamide

ID: ALA5268555

Chembl Id: CHEMBL5268555

Max Phase: Preclinical

Molecular Formula: C31H37N7O2

Molecular Weight: 539.68

Names and Identifiers

Canonical SMILES:  CNC(=O)CCCCC[C@H](NC(=O)Cn1ccc2cc(C#N)ccc21)c1ncc(-c2ccc(CN(C)C)cc2)[nH]1

Standard InChI:  InChI=1S/C31H37N7O2/c1-33-29(39)8-6-4-5-7-26(31-34-19-27(36-31)24-12-9-22(10-13-24)20-37(2)3)35-30(40)21-38-16-15-25-17-23(18-32)11-14-28(25)38/h9-17,19,26H,4-8,20-21H2,1-3H3,(H,33,39)(H,34,36)(H,35,40)/t26-/m0/s1

Standard InChI Key:  WNBJBSFSPKVIPC-SANMLTNESA-N

Alternative Forms

1. Parent:

   

   ALA5268555

   ---

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: 539.68

Molecular Weight (Monoisotopic): 539.3009

AlogP: 4.52

#Rotatable Bonds: 13

Polar Surface Area: 118.84

Molecular Species: BASE

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.43

CX Basic pKa: 8.74

CX LogP: 3.20

CX LogD: 1.83

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.22

Np Likeness Score: -1.41

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