N-methyl-4-((8-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)octyloxy)diphenylmethyl)benzamide

ID: ALA1091872

Chembl Id: CHEMBL1091872

PubChem CID: 46885249

Max Phase: Preclinical

Molecular Formula: C34H39N3O4

Molecular Weight: 553.70

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNC(=O)c1ccc(C(OCCCCCCCCn2cc(C)c(=O)[nH]c2=O)(c2ccccc2)c2ccccc2)cc1

Standard InChI:  InChI=1S/C34H39N3O4/c1-26-25-37(33(40)36-31(26)38)23-13-5-3-4-6-14-24-41-34(28-15-9-7-10-16-28,29-17-11-8-12-18-29)30-21-19-27(20-22-30)32(39)35-2/h7-12,15-22,25H,3-6,13-14,23-24H2,1-2H3,(H,35,39)(H,36,38,40)

Standard InChI Key:  DCWTXUPXSKUDBK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1091872

   N-methyl-4-((8-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)octyloxy)diphenylmethyl)benzamide

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: 553.70

Molecular Weight (Monoisotopic): 553.2941

AlogP: 5.55

#Rotatable Bonds: 14

Polar Surface Area: 93.19

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.32

CX Basic pKa: ┄

CX LogP: 6.30

CX LogD: 6.30

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.16

Np Likeness Score: -0.63

References

1. Van Poecke S, Negri A, Gago F, Van Daele I, Solaroli N, Karlsson A, Balzarini J, Van Calenbergh S..  (2010)  3'-[4-Aryl-(1,2,3-triazol-1-yl)]-3'-deoxythymidine analogues as potent and selective inhibitors of human mitochondrial thymidine kinase.,  53  (7): [PMID:20218622] [10.1021/jm901532h]

Source

Source(1):

• Scientific Literature