ID: ALA4215741

Max Phase: Preclinical

Molecular Formula: C12H16N2OS

Molecular Weight: 236.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNc1ccccc1C1=N[C@@H](CO)[C@H](C)S1

Standard InChI:  InChI=1S/C12H16N2OS/c1-8-11(7-15)14-12(16-8)9-5-3-4-6-10(9)13-2/h3-6,8,11,13,15H,7H2,1-2H3/t8-,11-/m0/s1

Standard InChI Key:  HRQHSTLPOXMFJM-KWQFWETISA-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: 236.34

Molecular Weight (Monoisotopic): 236.0983

AlogP: 1.97

#Rotatable Bonds: 3

Polar Surface Area: 44.62

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.09

CX LogP: 1.57

CX LogD: 1.57

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.84

Np Likeness Score: 0.79

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