ID: ALA5218755

Max Phase: Preclinical

Molecular Formula: C19H20N4O2S

Molecular Weight: 368.46

Representations

Canonical SMILES:  COc1ccc(/C=N/NCC(=O)Nc2sc3c(c2C#N)CCCC3)cc1

Standard InChI:  InChI=1S/C19H20N4O2S/c1-25-14-8-6-13(7-9-14)11-21-22-12-18(24)23-19-16(10-20)15-4-2-3-5-17(15)26-19/h6-9,11,22H,2-5,12H2,1H3,(H,23,24)/b21-11+

Standard InChI Key:  WEDLGQSFPNVCCP-SRZZPIQSSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 368.46

Molecular Weight (Monoisotopic): 368.1307

AlogP: 3.07

#Rotatable Bonds: 6

Polar Surface Area: 86.51

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.21

CX Basic pKa: 3.20

CX LogP: 3.77

CX LogD: 3.77

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.61

Np Likeness Score: -2.15

References

1. Duvauchelle V, Meffre P, Benfodda Z..  (2022)  Recent contribution of medicinally active 2-aminothiophenes: A privileged scaffold for drug discovery.,  238  [PMID:35696863] [10.1016/j.ejmech.2022.114502]

Source

Source(1):

• Scientific Literature