ID: ALA4465089

Max Phase: Preclinical

Molecular Formula: C22H16ClN3OS

Molecular Weight: 405.91

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc2nc3cc(Cl)ccc3c(Nc3sc4c(c3C#N)CCC4)c2c1

Standard InChI:  InChI=1S/C22H16ClN3OS/c1-27-13-6-8-18-16(10-13)21(15-7-5-12(23)9-19(15)25-18)26-22-17(11-24)14-3-2-4-20(14)28-22/h5-10H,2-4H2,1H3,(H,25,26)

Standard InChI Key:  LHKPZIDFFKVKSB-UHFFFAOYSA-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: 405.91

Molecular Weight (Monoisotopic): 405.0703

AlogP: 6.22

#Rotatable Bonds: 3

Polar Surface Area: 57.94

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.96

CX Basic pKa: 7.51

CX LogP: 6.34

CX LogD: 5.99

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.41

Np Likeness Score: -1.69

References

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

2. Pathania S, Narang RK, Rawal RK..  (2019)  Role of sulphur-heterocycles in medicinal chemistry: An update.,  180  [PMID:31330449] [10.1016/j.ejmech.2019.07.043]

3. 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