3-(N-hydroxy-10-methylundecanamido)propanoic acid

ID: ALA2424809

Chembl Id: CHEMBL2424809

PubChem CID: 73352277

Max Phase: Preclinical

Molecular Formula: C15H29NO4

Molecular Weight: 287.40

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C15H29NO4/c1-13(2)9-7-5-3-4-6-8-10-14(17)16(20)12-11-15(18)19/h13,20H,3-12H2,1-2H3,(H,18,19)

Standard InChI Key:  GKYNMRDLPZEFFB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2424809

   3-[Hydroxy(10-methylundecanoyl)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: 287.40

Molecular Weight (Monoisotopic): 287.2097

AlogP: 3.46

#Rotatable Bonds: 12

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: 3.45

CX LogD: 0.42

Aromatic Rings: ┄

Heavy Atoms: 20

QED Weighted: 0.33

Np Likeness Score: 0.52

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