ID: ALA4458806

Max Phase: Preclinical

Molecular Formula: C22H15N3S

Molecular Weight: 353.45

Molecule Type: Unknown

Representations

Canonical SMILES:  N#Cc1c(/N=C/c2c3ccccc3nc3ccccc23)sc2c1CCC2

Standard InChI:  InChI=1S/C22H15N3S/c23-12-17-16-8-5-11-21(16)26-22(17)24-13-18-14-6-1-3-9-19(14)25-20-10-4-2-7-15(18)20/h1-4,6-7,9-10,13H,5,8,11H2/b24-13+

Standard InChI Key:  AXYQGCIVQBOXBW-ZMOGYAJESA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 353.45

Molecular Weight (Monoisotopic): 353.0987

AlogP: 5.56

#Rotatable Bonds: 2

Polar Surface Area: 49.04

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 5.68

CX LogP: 6.32

CX LogD: 6.32

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.35

Np Likeness Score: -1.43

References

1. Prasher P, Sharma M..  (2018)  Medicinal chemistry of acridine and its analogues.,  9  (10): [PMID:30429967] [10.1039/C8MD00384J]

2. 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