ID: ALA1204148

Max Phase: Preclinical

Molecular Formula: C10H22ClNO

Molecular Weight: 171.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cl.NCC(O)C1CCCCCCC1

Standard InChI:  InChI=1S/C10H21NO.ClH/c11-8-10(12)9-6-4-2-1-3-5-7-9;/h9-10,12H,1-8,11H2;1H

Standard InChI Key:  TYIRELDXFZWDBV-UHFFFAOYSA-N

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

Properties

Molecular Weight: 171.28

Molecular Weight (Monoisotopic): 171.1623

AlogP: 1.67

#Rotatable Bonds: 2

Polar Surface Area: 46.25

Molecular Species: BASE

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.58

CX LogP: 1.75

CX LogD: -0.38

Aromatic Rings: 0

Heavy Atoms: 12

QED Weighted: 0.66

Np Likeness Score: 0.71

References

1. Davis DP, Borchardt RT, Grunewald GL..  (1981)  Importance of the aromatic ring in adrenergic amines. 6. Nonaromatic analogues of phenylethanolamine as inhibitors of phenylethanolamine N-methyltransferase: role of pi-electronic and steric interactions.,  24  (1): [PMID:7205869] [10.1021/jm00133a004]

2. Yuan J, Johnson RL, Huang R, Wichterman J, Jiang H, Hayton K, Fidock DA, Wellems TE, Inglese J, Austin CP, Su XZ..  (2009)  Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum.,  5  (10): [PMID:19734910] [10.1038/nchembio.215]

3. Diamandis P, Wildenhain J, Clarke ID, Sacher AG, Graham J, Bellows DS, Ling EK, Ward RJ, Jamieson LG, Tyers M, Dirks PB..  (2007)  Chemical genetics reveals a complex functional ground state of neural stem cells.,  3  (5): [PMID:17417631] [10.1038/nchembio873]

4. PubChem BioAssay data set, 

5. Grunewald GL, Grindel JM, Patil PN, Salman KN..  (1976)  Importance of the aromatic ring in adrenergic amines. 2. Synthesis and adrenergic activity of some nonaromatic six- and eight-membered ring analogs of beta-phenylethanolamine.,  19  (1): [PMID:1534] [10.1021/jm00223a003]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays