2-((((S)-2-oxo-1-((R)-1-phenylethyl)piperidin-3-yl)methylamino)methyl)isonicotinic acid

ID: ALA3780833

Chembl Id: CHEMBL3780833

PubChem CID: 127030272

Max Phase: Preclinical

Molecular Formula: C21H25N3O3

Molecular Weight: 367.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@H](c1ccccc1)N1CCC[C@@H](CNCc2cc(C(=O)O)ccn2)C1=O

Standard InChI:  InChI=1S/C21H25N3O3/c1-15(16-6-3-2-4-7-16)24-11-5-8-18(20(24)25)13-22-14-19-12-17(21(26)27)9-10-23-19/h2-4,6-7,9-10,12,15,18,22H,5,8,11,13-14H2,1H3,(H,26,27)/t15-,18+/m1/s1

Standard InChI Key:  VROYSACMKZBUDU-QAPCUYQASA-N

Alternative Forms

1. Parent:

   

   ALA3780833

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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: 367.45

Molecular Weight (Monoisotopic): 367.1896

AlogP: 2.87

#Rotatable Bonds: 7

Polar Surface Area: 82.53

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.41

CX Basic pKa: 8.18

CX LogP: -0.41

CX LogD: -0.47

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.79

Np Likeness Score: -0.60

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