ID: ALA359320

Max Phase: Preclinical

Molecular Formula: C15H17ClN4S

Molecular Weight: 320.85

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C)CCCN1c2ccccc2Sc2ncc(Cl)nc21

Standard InChI:  InChI=1S/C15H17ClN4S/c1-19(2)8-5-9-20-11-6-3-4-7-12(11)21-15-14(20)18-13(16)10-17-15/h3-4,6-7,10H,5,8-9H2,1-2H3

Standard InChI Key:  RTJNOITYQUBMNS-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: 320.85

Molecular Weight (Monoisotopic): 320.0862

AlogP: 3.68

#Rotatable Bonds: 4

Polar Surface Area: 32.26

Molecular Species: BASE

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.20

CX LogP: 3.51

CX LogD: 1.71

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.86

Np Likeness Score: -1.45

References

1. Saari WS, Cochran DW, Lee YC, Cresson EL, Springer JP, Williams M, Totaro JA, Yarbrough GG..  (1983)  Preparation of some 10-[3-(dimethylamino)-1-propyl]-10H-pyrazino[2,3-b][1,4] benzothiazines as potential neuroleptics.,  26  (4): [PMID:6132009] [10.1021/jm00358a020]

2. Pluta K, Jeleń M, Morak-Młodawska B, Zimecki M, Artym J, Kocięba M, Zaczyńska E..  (2017)  Azaphenothiazines - promising phenothiazine derivatives. An insight into nomenclature, synthesis, structure elucidation and biological properties.,  138  [PMID:28734245] [10.1016/j.ejmech.2017.07.009]

Source

Source(1):

• Scientific Literature