ID: ALA1607808

Max Phase: Preclinical

Molecular Formula: C18H19N3O2S

Molecular Weight: 341.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCNC(=O)Nc1ccc2c(c1)N(C)C(=O)c1ccccc1S2

Standard InChI:  InChI=1S/C18H19N3O2S/c1-3-10-19-18(23)20-12-8-9-16-14(11-12)21(2)17(22)13-6-4-5-7-15(13)24-16/h4-9,11H,3,10H2,1-2H3,(H2,19,20,23)

Standard InChI Key:  VKOORRUUKPENHX-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: 341.44

Molecular Weight (Monoisotopic): 341.1198

AlogP: 3.96

#Rotatable Bonds: 3

Polar Surface Area: 61.44

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.25

CX Basic pKa:

CX LogP: 3.15

CX LogD: 3.15

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.89

Np Likeness Score: -1.85

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays