ID: ALA61234

Max Phase: Preclinical

Molecular Formula: C14H16N2O2

Molecular Weight: 244.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C(C)C1(C2=NCCN2)COc2ccccc2O1

Standard InChI:  InChI=1S/C14H16N2O2/c1-10(2)14(13-15-7-8-16-13)9-17-11-5-3-4-6-12(11)18-14/h3-6H,1,7-9H2,2H3,(H,15,16)

Standard InChI Key:  NWQNAHNOSRIILV-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: 244.29

Molecular Weight (Monoisotopic): 244.1212

AlogP: 1.77

#Rotatable Bonds: 2

Polar Surface Area: 42.85

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.10

CX LogP: 1.82

CX LogD: 1.05

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.81

Np Likeness Score: 0.41

References

1. Welbourn AP, Chapleo CB, Lane AC, Myers PL, Roach AG, Smith CF, Stillings MR, Tulloch IF..  (1986)  Alpha-adrenoreceptor reagents. 4. Resolution of some potent selective prejunctional alpha 2-adrenoreceptor antagonists.,  29  (10): [PMID:2876101] [10.1021/jm00160a033]

2. Welbourn AP, Chapleo CB, Lane AC, Myers PL, Roach AG, Smith CF, Stillings MR, Tulloch IF..  (1986)  Alpha-adrenoreceptor reagents. 4. Resolution of some potent selective prejunctional alpha 2-adrenoreceptor antagonists.,  29  (10): [PMID:2876101] [10.1021/jm00160a033]

3. Welbourn AP, Chapleo CB, Lane AC, Myers PL, Roach AG, Smith CF, Stillings MR, Tulloch IF..  (1986)  Alpha-adrenoreceptor reagents. 4. Resolution of some potent selective prejunctional alpha 2-adrenoreceptor antagonists.,  29  (10): [PMID:2876101] [10.1021/jm00160a033]

Source

Source(1):

• Scientific Literature