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

ID: ALA4167985

Chembl Id: CHEMBL4167985

PubChem CID: 11429387

Max Phase: Preclinical

Molecular Formula: C21H24N4O2S

Molecular Weight: 396.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)CC1CC2(CCN(Cc3ccc4c(c3)Nc3nccnc3S4)CC2)C1

Standard InChI:  InChI=1S/C21H24N4O2S/c26-18(27)10-15-11-21(12-15)3-7-25(8-4-21)13-14-1-2-17-16(9-14)24-19-20(28-17)23-6-5-22-19/h1-2,5-6,9,15H,3-4,7-8,10-13H2,(H,22,24)(H,26,27)

Standard InChI Key:  WTTKFMPUQDHYDJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4167985

   2-[7-(10H-pyrazino[2,3-b][1,4]benzothiazin-8-ylmethyl)-7-azaspiro[3.5]nonan-2-yl]acetic 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: 396.52

Molecular Weight (Monoisotopic): 396.1620

AlogP: 4.15

#Rotatable Bonds: 4

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: 4.40

CX Basic pKa: 8.54

CX LogP: 0.43

CX LogD: 0.41

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.69

Np Likeness Score: -0.42

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