4-(4-Chlorophenyl)-6-((1-(2-(dimethylamino)ethyl)-1H-tetrazol-5-yl)thio)-2-(prop-2-yn-1-ylthio)pyrimidine-5-carbonitrile

ID: ALA4442915

PubChem CID: 155516077

Max Phase: Preclinical

Molecular Formula: C19H17ClN8S2

Molecular Weight: 456.99

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C#CCSc1nc(Sc2nnnn2CCN(C)C)c(C#N)c(-c2ccc(Cl)cc2)n1

Standard InChI:  InChI=1S/C19H17ClN8S2/c1-4-11-29-18-22-16(13-5-7-14(20)8-6-13)15(12-21)17(23-18)30-19-24-25-26-28(19)10-9-27(2)3/h1,5-8H,9-11H2,2-3H3

Standard InChI Key:  WSVQEZQRWDGIQG-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   34.0393  -18.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6250  -20.2829    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   36.8711  -21.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8672  -20.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1591  -19.8720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9465  -16.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   35.3618  -16.1782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.0732  -16.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3544  -15.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5800  -21.5037    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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 27 29  1  0
 22 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4442915

   ---

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: 456.99

Molecular Weight (Monoisotopic): 456.0706

AlogP: 3.09

#Rotatable Bonds: 8

Polar Surface Area: 96.41

Molecular Species: NEUTRAL

HBA: 10

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.33

CX LogP: 4.84

CX LogD: 3.86

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.22

Np Likeness Score: -2.53

References

1. Zhou W, Ma L, Ding L, Guo Q, He Z, Yang J, Qiao H, Li L, Yang J, Yu S, Zhao L, Wang S, Liu HM, Suo Z, Zhao W..  (2019)  Potent 5-Cyano-6-phenyl-pyrimidin-Based Derivatives Targeting DCN1-UBE2M Interaction.,  62  (11): [PMID:31157974] [10.1021/acs.jmedchem.9b00003]

Source

Source(1):

• Scientific Literature