2-((((S)-1-((R)-1-(4-methoxyphenyl)ethyl)-2-oxopiperidin-3-yl)methylamino)methyl)isonicotinic acid

ID: ALA3780958

Chembl Id: CHEMBL3780958

PubChem CID: 127034046

Max Phase: Preclinical

Molecular Formula: C22H27N3O4

Molecular Weight: 397.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc([C@@H](C)N2CCC[C@@H](CNCc3cc(C(=O)O)ccn3)C2=O)cc1

Standard InChI:  InChI=1S/C22H27N3O4/c1-15(16-5-7-20(29-2)8-6-16)25-11-3-4-18(21(25)26)13-23-14-19-12-17(22(27)28)9-10-24-19/h5-10,12,15,18,23H,3-4,11,13-14H2,1-2H3,(H,27,28)/t15-,18+/m1/s1

Standard InChI Key:  KGAMEANJVMHURT-QAPCUYQASA-N

Alternative Forms

1. Parent:

   

   ALA3780958

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 397.48

Molecular Weight (Monoisotopic): 397.2002

AlogP: 2.88

#Rotatable Bonds: 8

Polar Surface Area: 91.76

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.41

CX Basic pKa: 8.18

CX LogP: -0.57

CX LogD: -0.62

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.71

Np Likeness Score: -0.56

References

1. Abdel-Magid AF..  (2016)  Inhibition of Histone Demethylases Offers a Novel and Promising Approach for the Treatment of Cancer and Other Diseases.,  7  (2): [PMID:26985284] [10.1021/acsmedchemlett.5b00437]

Source

Source(1):

• Scientific Literature