[6-(10H-9-Thia-1,4,10-triaza-anthracen-6-ylmethyl)-6-aza-bicyclo[3.2.2]non-3-yl]-acetic acid

ID: ALA4161090

Chembl Id: CHEMBL4161090

PubChem CID: 145957451

Max Phase: Preclinical

Molecular Formula: C21H24N4O2S

Molecular Weight: 396.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)CC1CC2CCC(C1)N(Cc1ccc3c(c1)Nc1nccnc1S3)C2

Standard InChI:  InChI=1S/C21H24N4O2S/c26-19(27)10-15-7-13-1-3-16(8-15)25(11-13)12-14-2-4-18-17(9-14)24-20-21(28-18)23-6-5-22-20/h2,4-6,9,13,15-16H,1,3,7-8,10-12H2,(H,22,24)(H,26,27)

Standard InChI Key:  VDCAGIOXIQGNHA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4161090

   ---

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: 4.12

CX Basic pKa: 8.97

CX LogP: 0.69

CX LogD: 0.69

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.69

Np Likeness Score: -0.38

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