3,3,4a,3',3',4'a-Hexamethyl-3,4,4a,5,3',4',4'a,5'-octahydro-2H,2'H-[7,7']bi[benzo[4,5]imidazo[1,2-c]pyrimidinyl]-1,1'-dithione

ID: ALA1241935

PubChem CID: 52948241

Max Phase: Preclinical

Molecular Formula: C26H32N6S2

Molecular Weight: 492.72

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)CC2(C)Nc3cc(-c4ccc5c(c4)NC4(C)CC(C)(C)NC(=S)N54)ccc3N2C(=S)N1

Standard InChI:  InChI=1S/C26H32N6S2/c1-23(2)13-25(5)27-17-11-15(7-9-19(17)31(25)21(33)29-23)16-8-10-20-18(12-16)28-26(6)14-24(3,4)30-22(34)32(20)26/h7-12,27-28H,13-14H2,1-6H3,(H,29,33)(H,30,34)

Standard InChI Key:  YRCQSKRHPCULTG-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    5.4807  -25.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1470  -25.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3234  -24.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2254  -25.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1356  -24.6354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3819  -24.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4115  -23.4974    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8099  -26.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101  -24.9943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7224  -25.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9362  -26.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2905  -23.4799    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.8097  -26.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0520  -25.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 18 16  1  0
  8  5  1  0
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  1  2  1  0
  4 27  2  0
 12 13  2  0
  6 28  1  0
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  2 29  1  0
  1  4  1  0
  2 30  1  0
  6  7  1  0
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 15 19  1  0
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  7  9  1  0
 24 34  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1241935

   7-(3,3,4a-trimethyl-1-sulfanylidene-4,5-dihydro-2H-pyrimido[1,6-a]benzimidazol-7-yl)-3,3,4a-trimethyl-4,5-dihydro-2H-pyrimido[1,6-a]benzimidazole-1-thione

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: 492.72

Molecular Weight (Monoisotopic): 492.2130

AlogP: 5.36

#Rotatable Bonds: 1

Polar Surface Area: 54.60

Molecular Species: NEUTRAL

HBA: 4

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.52

CX Basic pKa: 2.24

CX LogP: 4.73

CX LogD: 4.73

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.40

Np Likeness Score: -0.17

References

1. Sridhar J, Akula N, Pattabiraman N..  (2006)  Selectivity and potency of cyclin-dependent kinase inhibitors.,  8  (1): [PMID:16584130] [10.1208/aapsj080125]

Source

Source(1):

• Scientific Literature