ID: ALA4211311

Max Phase: Preclinical

Molecular Formula: C12H13NOS

Molecular Weight: 219.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  Oc1ccccc1C1=N[C@@H]2CCC[C@@H]2S1

Standard InChI:  InChI=1S/C12H13NOS/c14-10-6-2-1-4-8(10)12-13-9-5-3-7-11(9)15-12/h1-2,4,6,9,11,14H,3,5,7H2/t9-,11+/m1/s1

Standard InChI Key:  NPXMBXRWSICWRV-KOLCDFICSA-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: 219.31

Molecular Weight (Monoisotopic): 219.0718

AlogP: 2.81

#Rotatable Bonds: 1

Polar Surface Area: 32.59

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.62

CX Basic pKa: 4.14

CX LogP: 3.63

CX LogD: 3.63

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.79

Np Likeness Score: 0.56

References

1. Lin Z, Smith MD, Concepcion GP, Haygood MG, Olivera BM, Light A, Schmidt EW..  (2017)  Modulating the Serotonin Receptor Spectrum of Pulicatin Natural Products.,  80  (8): [PMID:28745513] [10.1021/acs.jnatprod.7b00317]

Source

Source(1):

• Scientific Literature