7-(10H-9-Thia-1,4,10-triaza-anthracen-6-ylmethyl)-7-aza-spiro[3.5]nonane-2-carboxylic acid

ID: ALA4160058

Chembl Id: CHEMBL4160058

PubChem CID: 11315070

Max Phase: Preclinical

Molecular Formula: C20H22N4O2S

Molecular Weight: 382.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)C1CC2(CCN(Cc3ccc4c(c3)Nc3nccnc3S4)CC2)C1

Standard InChI:  InChI=1S/C20H22N4O2S/c25-19(26)14-10-20(11-14)3-7-24(8-4-20)12-13-1-2-16-15(9-13)23-17-18(27-16)22-6-5-21-17/h1-2,5-6,9,14H,3-4,7-8,10-12H2,(H,21,23)(H,25,26)

Standard InChI Key:  YZFYNTJEGRGRFG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4160058

   7-(10H-pyrazino[2,3-b][1,4]benzothiazin-8-ylmethyl)-7-azaspiro[3.5]nonane-2-carboxylic acid

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

Calculated Properties

Molecular Weight: 382.49

Molecular Weight (Monoisotopic): 382.1463

AlogP: 3.76

#Rotatable Bonds: 3

Polar Surface Area: 78.35

Molecular Species: ZWITTERION

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.19

CX Basic pKa: 8.57

CX LogP: 0.24

CX LogD: 0.22

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.71

Np Likeness Score: -0.61

References

1. 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