ID: ALA4204036

Max Phase: Preclinical

Molecular Formula: C14H15N3S

Molecular Weight: 257.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@H]1SC(c2ccccc2)=N[C@@H]1Cc1c[nH]cn1

Standard InChI:  InChI=1S/C14H15N3S/c1-10-13(7-12-8-15-9-16-12)17-14(18-10)11-5-3-2-4-6-11/h2-6,8-10,13H,7H2,1H3,(H,15,16)/t10-,13+/m0/s1

Standard InChI Key:  OFXSSUCHCSBXFS-GXFFZTMASA-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: 257.36

Molecular Weight (Monoisotopic): 257.0987

AlogP: 2.90

#Rotatable Bonds: 3

Polar Surface Area: 41.04

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.09

CX Basic pKa: 6.54

CX LogP: 2.71

CX LogD: 2.66

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.92

Np Likeness Score: 0.34

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