ID: ALA4206939

Max Phase: Preclinical

Molecular Formula: C9H11NOS2

Molecular Weight: 213.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@H]1SC(c2cccs2)=N[C@H]1CO

Standard InChI:  InChI=1S/C9H11NOS2/c1-6-7(5-11)10-9(13-6)8-3-2-4-12-8/h2-4,6-7,11H,5H2,1H3/t6-,7-/m0/s1

Standard InChI Key:  ZUJITGFVHDARMS-BQBZGAKWSA-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: 213.33

Molecular Weight (Monoisotopic): 213.0282

AlogP: 1.99

#Rotatable Bonds: 2

Polar Surface Area: 32.59

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.71

CX LogP: 2.01

CX LogD: 2.01

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.81

Np Likeness Score: 0.17

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