ID: ALA1416204

Max Phase: Preclinical

Molecular Formula: C11H14N2O

Molecular Weight: 190.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H](N)Cc1c[nH]c2ccc(O)cc12

Standard InChI:  InChI=1S/C11H14N2O/c1-7(12)4-8-6-13-11-3-2-9(14)5-10(8)11/h2-3,5-7,13-14H,4,12H2,1H3/t7-/m0/s1

Standard InChI Key:  LYPCGXKCQDYTFV-ZETCQYMHSA-N

Molecule Features

Natural Product: Yes

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: 190.25

Molecular Weight (Monoisotopic): 190.1106

AlogP: 1.76

#Rotatable Bonds: 2

Polar Surface Area: 62.04

Molecular Species: BASE

HBA: 2

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.38

CX Basic pKa: 10.16

CX LogP: 0.84

CX LogD: -0.76

Aromatic Rings: 2

Heavy Atoms: 14

QED Weighted: 0.68

Np Likeness Score: 0.47

References

1. Nichols DE, Lloyd DH, Johnson MP, Hoffman AJ..  (1988)  Synthesis and serotonin receptor affinities of a series of enantiomers of alpha-methyltryptamines: evidence for the binding conformation of tryptamines at serotonin 5-HT1B receptors.,  31  (7): [PMID:3385733] [10.1021/jm00402a026]

2. PubChem BioAssay data set, 

3. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays