Methyl 3-[Hydroxyl(10-methylundecanoyl)amino]propanoate

ID: ALA2424810

Chembl Id: CHEMBL2424810

PubChem CID: 73333510

Max Phase: Preclinical

Molecular Formula: C16H31NO4

Molecular Weight: 301.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)CCN(O)C(=O)CCCCCCCCC(C)C

Standard InChI:  InChI=1S/C16H31NO4/c1-14(2)10-8-6-4-5-7-9-11-15(18)17(20)13-12-16(19)21-3/h14,20H,4-13H2,1-3H3

Standard InChI Key:  RIZSDSAXFUJCIG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2424810

   Methyl 3-[hydroxy(10-methylundecanoyl)amino]propanoate

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: 301.43

Molecular Weight (Monoisotopic): 301.2253

AlogP: 3.54

#Rotatable Bonds: 12

Polar Surface Area: 66.84

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.30

CX Basic pKa: ┄

CX LogP: 3.60

CX LogD: 3.54

Aromatic Rings: ┄

Heavy Atoms: 21

QED Weighted: 0.26

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