ID: ALA4208376

Max Phase: Preclinical

Molecular Formula: C20H19N3S

Molecular Weight: 333.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H]1SC(c2ccc(-c3ccccc3)cc2)=N[C@H]1Cc1c[nH]cn1

Standard InChI:  InChI=1S/C20H19N3S/c1-14-19(11-18-12-21-13-22-18)23-20(24-14)17-9-7-16(8-10-17)15-5-3-2-4-6-15/h2-10,12-14,19H,11H2,1H3,(H,21,22)/t14-,19+/m1/s1

Standard InChI Key:  QVXAHGDCGJXOPS-KUHUBIRLSA-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: 333.46

Molecular Weight (Monoisotopic): 333.1300

AlogP: 4.57

#Rotatable Bonds: 4

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: 6.55

CX LogP: 4.36

CX LogD: 4.31

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.76

Np Likeness Score: 0.21

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