ID: ALA4205064

Max Phase: Preclinical

Molecular Formula: C13H13N3OS

Molecular Weight: 259.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  Oc1ccccc1C1=NC(Cc2c[nH]cn2)CS1

Standard InChI:  InChI=1S/C13H13N3OS/c17-12-4-2-1-3-11(12)13-16-10(7-18-13)5-9-6-14-8-15-9/h1-4,6,8,10,17H,5,7H2,(H,14,15)

Standard InChI Key:  AGJYNAQBTFSPHI-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: 259.33

Molecular Weight (Monoisotopic): 259.0779

AlogP: 2.22

#Rotatable Bonds: 3

Polar Surface Area: 61.27

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.62

CX Basic pKa: 6.54

CX LogP: 2.67

CX LogD: 2.62

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.89

Np Likeness Score: 0.71

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