ID: ALA1204147

Max Phase: Preclinical

Molecular Formula: C8H18ClNO

Molecular Weight: 143.23

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cl.NCC(O)C1CCCCC1

Standard InChI:  InChI=1S/C8H17NO.ClH/c9-6-8(10)7-4-2-1-3-5-7;/h7-8,10H,1-6,9H2;1H

Standard InChI Key:  JCUMTBFJFJPCRL-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: 143.23

Molecular Weight (Monoisotopic): 143.1310

AlogP: 0.89

#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: 0.86

CX LogD: -1.27

Aromatic Rings: 0

Heavy Atoms: 10

QED Weighted: 0.60

Np Likeness Score: 0.85

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. 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(1):

• Scientific Literature