1,3-Bis[3-(dimethylamino)propyl]-1,5-dihydro-2Hpyrimido[4,5-b][1,4]benzothiazine-2,4(3H)-dione

ID: ALA481759

Chembl Id: CHEMBL481759

PubChem CID: 25141214

Max Phase: Preclinical

Molecular Formula: C20H29N5O2S

Molecular Weight: 403.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)CCCn1c2c(c(=O)n(CCCN(C)C)c1=O)Nc1ccccc1S2

Standard InChI:  InChI=1S/C20H29N5O2S/c1-22(2)11-7-13-24-18(26)17-19(25(20(24)27)14-8-12-23(3)4)28-16-10-6-5-9-15(16)21-17/h5-6,9-10,21H,7-8,11-14H2,1-4H3

Standard InChI Key:  AKSGUTSIXCYUNE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA481759

   1,3-bis[3-(dimethylamino)propyl]-5H-pyrimido[4,5-b][1,4]benzothiazine-2,4-dione

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: 403.55

Molecular Weight (Monoisotopic): 403.2042

AlogP: 2.12

#Rotatable Bonds: 8

Polar Surface Area: 62.51

Molecular Species: BASE

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.42

CX Basic pKa: 9.60

CX LogP: 1.38

CX LogD: -2.41

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.58

Np Likeness Score: -0.91

References

1. Galarreta BC, Sifuentes R, Carrillo AK, Sanchez L, Amado Mdel R, Maruenda H..  (2008)  The use of natural product scaffolds as leads in the search for trypanothione reductase inhibitors.,  16  (14): [PMID:18558492] [10.1016/j.bmc.2008.05.074]

Source

Source(1):

• Scientific Literature