3-(N-Hydroxydecanamido)propanoic Acid

ID: ALA2424811

Chembl Id: CHEMBL2424811

PubChem CID: 71735839

Max Phase: Preclinical

Molecular Formula: C13H25NO4

Molecular Weight: 259.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCC(=O)N(O)CCC(=O)O

Standard InChI:  InChI=1S/C13H25NO4/c1-2-3-4-5-6-7-8-9-12(15)14(18)11-10-13(16)17/h18H,2-11H2,1H3,(H,16,17)

Standard InChI Key:  BVKPKFOSMPFIBN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2424811

   3-[Decanoyl(hydroxy)amino]propanoic acid

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: 259.35

Molecular Weight (Monoisotopic): 259.1784

AlogP: 2.82

#Rotatable Bonds: 11

Polar Surface Area: 77.84

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.27

CX Basic pKa: ┄

CX LogP: 2.72

CX LogD: -0.31

Aromatic Rings: ┄

Heavy Atoms: 18

QED Weighted: 0.34

Np Likeness Score: 0.41

References

1. Suzuki T, Ozasa H, Itoh Y, Zhan P, Sawada H, Mino K, Walport L, Ohkubo R, Kawamura A, Yonezawa M, Tsukada Y, Tumber A, Nakagawa H, Hasegawa M, Sasaki R, Mizukami T, Schofield CJ, Miyata N..  (2013)  Identification of the KDM2/7 histone lysine demethylase subfamily inhibitor and its antiproliferative activity.,  56  (18): [PMID:23964788] [10.1021/jm400624b]

Source

Source(1):

• Scientific Literature