ID: ALA4210787

Max Phase: Preclinical

Molecular Formula: C15H15NO2S

Molecular Weight: 273.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@H]1SC(c2cc3ccccc3cc2O)=N[C@H]1CO

Standard InChI:  InChI=1S/C15H15NO2S/c1-9-13(8-17)16-15(19-9)12-6-10-4-2-3-5-11(10)7-14(12)18/h2-7,9,13,17-18H,8H2,1H3/t9-,13-/m0/s1

Standard InChI Key:  OHKDLICNPQPHJS-ZANVPECISA-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: 273.36

Molecular Weight (Monoisotopic): 273.0823

AlogP: 2.79

#Rotatable Bonds: 2

Polar Surface Area: 52.82

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.39

CX Basic pKa: 3.49

CX LogP: 3.43

CX LogD: 3.43

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.88

Np Likeness Score: 0.98

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