2-(Prop-2-yn-1-ylthio)-4-(1H-pyrrol-2-yl)-6-(thiazol-2-ylthio)-pyrimidine-5-carbonitrile

ID: ALA4587567

PubChem CID: 155566347

Max Phase: Preclinical

Molecular Formula: C15H9N5S3

Molecular Weight: 355.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C#CCSc1nc(Sc2nccs2)c(C#N)c(-c2ccc[nH]2)n1

Standard InChI:  InChI=1S/C15H9N5S3/c1-2-7-21-14-19-12(11-4-3-5-17-11)10(9-16)13(20-14)23-15-18-6-8-22-15/h1,3-6,8,17H,7H2

Standard InChI Key:  WWCCGKKTOBFZIJ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   24.8156  -18.2671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8145  -19.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5225  -19.4956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.2322  -19.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2293  -18.2635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5207  -17.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1064  -19.4946    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   23.3990  -19.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6910  -19.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9355  -17.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5183  -17.0410    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   26.9405  -19.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6394  -17.4398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9829  -19.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8094  -16.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7191  -15.8185    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   23.9193  -15.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5128  -16.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0615  -16.9655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.0277  -20.3038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.8274  -20.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2349  -19.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6870  -19.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  2  7  1  0
  7  8  1  0
  8  9  1  0
  5 10  1  0
  6 11  1  0
  4 12  1  0
 10 13  3  0
  9 14  3  0
 11 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 15  2  0
 12 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 12  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4587567

   ---

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: 355.47

Molecular Weight (Monoisotopic): 355.0020

AlogP: 3.68

#Rotatable Bonds: 5

Polar Surface Area: 78.25

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.19

CX LogP: 4.50

CX LogD: 4.50

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.33

Np Likeness Score: -2.04

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