3-{N-hydroxy-5-[methyl(pentyl)amino]pentanamido}propanoic acid

ID: ALA3590426

Chembl Id: CHEMBL3590426

PubChem CID: 122181583

Max Phase: Preclinical

Molecular Formula: C14H28N2O4

Molecular Weight: 288.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCN(C)CCCCC(=O)N(O)CCC(=O)O

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

Standard InChI Key:  HJBMFBWLCUPWEB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3590426

   ---

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: 3.99

CX Basic pKa: 9.98

CX LogP: -1.20

CX LogD: -1.24

Aromatic Rings: ┄

Heavy Atoms: 20

QED Weighted: 0.33

Np Likeness Score: 0.09

References

1. 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]

2. Jaikhan P, Buranrat B, Itoh Y, Chotitumnavee J, Kurohara T, Suzuki T..  (2019)  Identification of ortho-hydroxy anilide as a novel scaffold for lysine demethylase 5 inhibitors.,  29  (10): [PMID:30928196] [10.1016/j.bmcl.2019.03.028]

3. Miyake Y, Itoh Y, Hatanaka A, Suzuma Y, Suzuki M, Kodama H, Arai Y, Suzuki T..  (2019)  Identification of novel lysine demethylase 5-selective inhibitors by inhibitor-based fragment merging strategy.,  27  (6): [PMID:30745098] [10.1016/j.bmc.2019.02.006]

Source

Source(1):

• Scientific Literature