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

ID: ALA4456259

Chembl Id: CHEMBL4456259

PubChem CID: 155524737

Max Phase: Preclinical

Molecular Formula: C29H42N4O2S

Molecular Weight: 510.75

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCCNCc1ccc(CNC(=O)c2csc3ncnc(OCCCCCC)c23)cc1

Standard InChI:  InChI=1S/C29H42N4O2S/c1-3-5-7-9-10-11-17-30-19-23-13-15-24(16-14-23)20-31-27(34)25-21-36-29-26(25)28(32-22-33-29)35-18-12-8-6-4-2/h13-16,21-22,30H,3-12,17-20H2,1-2H3,(H,31,34)

Standard InChI Key:  FIYUKJBIDFGBPM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4456259

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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: 510.75

Molecular Weight (Monoisotopic): 510.3028

AlogP: 7.03

#Rotatable Bonds: 18

Polar Surface Area: 76.14

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 9.60

CX LogP: 7.40

CX LogD: 5.23

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.18

Np Likeness Score: -1.18

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