3-(9-(dimethylamino)-N-hydroxynonanamido)propanoic acid

ID: ALA1229308

Chembl Id: CHEMBL1229308

PubChem CID: 46899607

Max Phase: Preclinical

Molecular Formula: C14H28N2O4

Molecular Weight: 288.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)CCCCCCCCC(=O)N(O)CCC(=O)O

Standard InChI:  InChI=1S/C14H28N2O4/c1-15(2)11-8-6-4-3-5-7-9-13(17)16(20)12-10-14(18)19/h20H,3-12H2,1-2H3,(H,18,19)

Standard InChI Key:  SBOZGYUGKHFCFF-UHFFFAOYSA-N

Alternative Forms

1. Alternative Forms:

   

   ALA1229308

   3-[9-(Dimethylamino)nonanoyl-hydroxyamino]propanoic acid;hydrochloride

2. Parent:

   

   ALA1229308

   3-{[9-(Dimethylamino)nonanoyl](hydroxy)amino}propanoicAcid Hydrochloride

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: 288.39

Molecular Weight (Monoisotopic): 288.2049

AlogP: 1.97

#Rotatable Bonds: 12

Polar Surface Area: 81.08

Molecular Species: ZWITTERION

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.97

CX Basic pKa: 9.81

CX LogP: -1.19

CX LogD: -1.23

Aromatic Rings: ┄

Heavy Atoms: 20

QED Weighted: 0.33

Np Likeness Score: 0.15

References

1. Suzuki T, Miyata N..  (2011)  Lysine demethylases inhibitors.,  54  (24): [PMID:21955276] [10.1021/jm201048w]

2. 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]

3. Itoh Y, Sawada H, Suzuki M, Tojo T, Sasaki R, Hasegawa M, Mizukami T, Suzuki T..  (2015)  Identification of Jumonji AT-Rich Interactive Domain 1A Inhibitors and Their Effect on Cancer Cells.,  6  (6): [PMID:26101571] [10.1021/acsmedchemlett.5b00083]

Source

Source(1):

• Scientific Literature