4-((4-Azidobenzyl)oxy)-N-(4-((octylamino)methyl)benzyl)thieno-[2,3-d]pyrimidine-5-carboxamide

ID: ALA4459537

Chembl Id: CHEMBL4459537

PubChem CID: 155527555

Max Phase: Preclinical

Molecular Formula: C30H35N7O2S

Molecular Weight: 557.72

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCCNCc1ccc(CNC(=O)c2csc3ncnc(OCc4ccc(N=[N+]=[N-])cc4)c23)cc1

Standard InChI:  InChI=1S/C30H35N7O2S/c1-2-3-4-5-6-7-16-32-17-22-8-10-23(11-9-22)18-33-28(38)26-20-40-30-27(26)29(34-21-35-30)39-19-24-12-14-25(15-13-24)36-37-31/h8-15,20-21,32H,2-7,16-19H2,1H3,(H,33,38)

Standard InChI Key:  NVBPKQOSJUJGBU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4459537

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 557.72

Molecular Weight (Monoisotopic): 557.2573

AlogP: 7.59

#Rotatable Bonds: 16

Polar Surface Area: 124.90

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 9.60

CX LogP: 7.33

CX LogD: 5.05

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.06

Np Likeness Score: -1.12

References

1. Zhong W, Pasunooti KK, Balamkundu S, Wong YH, Nah Q, Gadi V, Gnanakalai S, Chionh YH, McBee ME, Gopal P, Lim SH, Olivier N, Buurman ET, Dick T, Liu CF, Lescar J, Dedon PC..  (2019)  Thienopyrimidinone Derivatives That Inhibit Bacterial tRNA (Guanine37-N¹)-Methyltransferase (TrmD) by Restructuring the Active Site with a Tyrosine-Flipping Mechanism.,  62  (17): [PMID:31442049] [10.1021/acs.jmedchem.9b00582]

Source

Source(1):

• Scientific Literature