ID: ALA2376702

Max Phase: Preclinical

Molecular Formula: C21H20ClN3OS

Molecular Weight: 397.93

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)NCCCCN1c2ccc(Cl)cc2Sc2cc3ccccc3nc21

Standard InChI:  InChI=1S/C21H20ClN3OS/c1-14(26)23-10-4-5-11-25-18-9-8-16(22)13-19(18)27-20-12-15-6-2-3-7-17(15)24-21(20)25/h2-3,6-9,12-13H,4-5,10-11H2,1H3,(H,23,26)

Standard InChI Key:  JPKLJJBKUSGWRE-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: 397.93

Molecular Weight (Monoisotopic): 397.1016

AlogP: 5.41

#Rotatable Bonds: 5

Polar Surface Area: 45.23

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 3.36

CX LogP: 4.81

CX LogD: 4.81

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.58

Np Likeness Score: -1.40

References

1. Jeleń M, Pluta K, Zimecki M, Morak-Młodawska B, Artym J, Kocięba M..  (2013)  Synthesis and selected immunological properties of substituted quino[3,2-b]benzo[1,4]thiazines.,  63  [PMID:23517733] [10.1016/j.ejmech.2013.02.023]

Source

Source(1):

• Scientific Literature