ID: ALA3272443

Max Phase: Preclinical

Molecular Formula: C10H14ClNO

Molecular Weight: 163.22

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cl.NCC(O)C1=C/C=C\C=C/C=C\1

Standard InChI:  InChI=1S/C10H13NO.ClH/c11-8-10(12)9-6-4-2-1-3-5-7-9;/h1-7,10,12H,8,11H2;1H/b2-1-,3-1-,4-2-,5-3-,6-4-,7-5-,9-6+,9-7+;

Standard InChI Key:  YPNLMZUZJLEAIF-QZDSOCKXSA-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: 163.22

Molecular Weight (Monoisotopic): 163.0997

AlogP: 0.91

#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: 9.52

CX LogP: 0.33

CX LogD: -1.74

Aromatic Rings: 0

Heavy Atoms: 12

QED Weighted: 0.64

Np Likeness Score: 1.23

References

1. 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