N-(4-(3-(2-(4,6-dimethylpyrimidin-2-ylthio)acetamido)benzyloxy)phenyl)-1-methyl-1H-pyrazole-4-carboxamide

ID: ALA4170094

Chembl Id: CHEMBL4170094

PubChem CID: 134820907

Max Phase: Preclinical

Molecular Formula: C26H26N6O3S

Molecular Weight: 502.60

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(C)nc(SCC(=O)Nc2cccc(COc3ccc(NC(=O)c4cnn(C)c4)cc3)c2)n1

Standard InChI:  InChI=1S/C26H26N6O3S/c1-17-11-18(2)29-26(28-17)36-16-24(33)30-22-6-4-5-19(12-22)15-35-23-9-7-21(8-10-23)31-25(34)20-13-27-32(3)14-20/h4-14H,15-16H2,1-3H3,(H,30,33)(H,31,34)

Standard InChI Key:  NPUWKDPBMLZNJM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4170094

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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: 502.60

Molecular Weight (Monoisotopic): 502.1787

AlogP: 4.39

#Rotatable Bonds: 9

Polar Surface Area: 111.03

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.53

CX Basic pKa: 3.45

CX LogP: 3.31

CX LogD: 3.31

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.26

Np Likeness Score: -2.20

References

1. Yang LL, Wang HL, Zhong L, Yuan C, Liu SY, Yu ZJ, Liu S, Yan YH, Wu C, Wang Y, Wang Z, Yu Y, Chen Q, Li GB..  (2018)  X-ray crystal structure guided discovery of new selective, substrate-mimicking sirtuin 2 inhibitors that exhibit activities against non-small cell lung cancer cells.,  155  [PMID:29957526] [10.1016/j.ejmech.2018.06.041]

Source

Source(1):

• Scientific Literature