ID: ALA4216246

Max Phase: Preclinical

Molecular Formula: C19H29NO2S

Molecular Weight: 335.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCOc1ccc(C2=N[C@@H](CO)[C@H](C)S2)cc1

Standard InChI:  InChI=1S/C19H29NO2S/c1-3-4-5-6-7-8-13-22-17-11-9-16(10-12-17)19-20-18(14-21)15(2)23-19/h9-12,15,18,21H,3-8,13-14H2,1-2H3/t15-,18-/m0/s1

Standard InChI Key:  IIEWAJHEHBGVAH-YJBOKZPZSA-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: 335.51

Molecular Weight (Monoisotopic): 335.1919

AlogP: 4.67

#Rotatable Bonds: 10

Polar Surface Area: 41.82

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.86

CX LogP: 5.04

CX LogD: 5.04

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.63

Np Likeness Score: 0.47

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