Ethyl(4-((4-(diethylamino)butyl)amino)-6,7-diphenyl-7Hpyrimido[4,5-b][1,4]thiazin-2-yl)carbamate

ID: ALA1926727

Chembl Id: CHEMBL1926727

PubChem CID: 57394045

Max Phase: Preclinical

Molecular Formula: C29H36N6O2S

Molecular Weight: 532.71

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)Nc1nc(NCCCCN(CC)CC)c2c(n1)SC(c1ccccc1)C(c1ccccc1)=N2

Standard InChI:  InChI=1S/C29H36N6O2S/c1-4-35(5-2)20-14-13-19-30-26-24-27(33-28(32-26)34-29(36)37-6-3)38-25(22-17-11-8-12-18-22)23(31-24)21-15-9-7-10-16-21/h7-12,15-18,25H,4-6,13-14,19-20H2,1-3H3,(H2,30,32,33,34,36)

Standard InChI Key:  YAJWMGFMGNZQPU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1926727

   ethyl N-[4-[4-(diethylamino)butylamino]-6,7-diphenyl-7H-pyrimido[4,5-b][1,4]thiazin-2-yl]carbamate

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: 532.71

Molecular Weight (Monoisotopic): 532.2620

AlogP: 6.55

#Rotatable Bonds: 12

Polar Surface Area: 91.74

Molecular Species: BASE

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.50

CX Basic pKa: 10.32

CX LogP: 6.59

CX LogD: 3.76

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.20

Np Likeness Score: -0.97

References

1. Mathew B, Srivastava S, Ross LJ, Suling WJ, White EL, Woolhiser LK, Lenaerts AJ, Reynolds RC..  (2011)  Novel pyridopyrazine and pyrimidothiazine derivatives as FtsZ inhibitors.,  19  (23): [PMID:22024272] [10.1016/j.bmc.2011.09.062]

Source

Source(1):

• Scientific Literature