SID24395602

ID: ALA1603765

Cas Number: 902881-95-2

PubChem CID: 16017693

Max Phase: Preclinical

Molecular Formula: C26H24N6O2S

Molecular Weight: 484.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(C)cc(NC(=O)CSc2nc3nccnc3c(=O)n2CCc2c[nH]c3ccccc23)c1

Standard InChI:  InChI=1S/C26H24N6O2S/c1-16-11-17(2)13-19(12-16)30-22(33)15-35-26-31-24-23(27-8-9-28-24)25(34)32(26)10-7-18-14-29-21-6-4-3-5-20(18)21/h3-6,8-9,11-14,29H,7,10,15H2,1-2H3,(H,30,33)

Standard InChI Key:  PLFAKGYVIQSWOG-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 35 39  0  0  0  0  0  0  0  0999 V2000
    6.8921   -4.6058    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1741   -3.7227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3822   -6.1751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5331   -4.1642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8302   -5.5620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6642   -5.2919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7683   -6.5181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4909   -0.6470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7412   -6.6166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4712   -5.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7261   -4.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0232   -5.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0851   -4.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7880   -3.3796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4909   -1.9819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2755   -1.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2360   -2.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2755   -0.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4093   -6.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9613   -6.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0060   -1.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4441   -5.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9900   -2.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9900   -0.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1892   -6.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7045   -1.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7045   -0.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4863   -7.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0383   -8.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6793   -7.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7834   -8.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4244   -8.3574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9764   -8.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3354   -9.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6174   -8.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0
  1 22  1  0
  2 11  2  0
  3 25  2  0
  4 11  1  0
  4 13  1  0
  4 14  1  0
  5 12  1  0
  5 13  2  0
  6 10  1  0
  6 19  2  0
  7 12  1  0
  7 20  2  0
  8 18  1  0
  8 21  1  0
  9 25  1  0
  9 28  1  0
 10 11  1  0
 10 12  2  0
 14 17  1  0
 15 16  1  0
 15 17  1  0
 15 21  2  0
 16 18  2  0
 16 23  1  0
 18 24  1  0
 19 20  1  0
 22 25  1  0
 23 26  2  0
 24 27  2  0
 26 27  1  0
 28 29  2  0
 28 30  1  0
 29 31  1  0
 30 32  2  0
 31 33  2  0
 31 34  1  0
 32 33  1  0
 32 35  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1603765

   N-(3,5-dimethylphenyl)-2-({3-[2-(1H-indol-3-yl)ethyl]-4-oxo-3,4-dihydropteridin-2-yl}sulfanyl)acetamide

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: 484.59

Molecular Weight (Monoisotopic): 484.1681

AlogP: 4.26

#Rotatable Bonds: 7

Polar Surface Area: 105.56

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.67

CX Basic pKa: ┄

CX LogP: 4.66

CX LogD: 4.66

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.26

Np Likeness Score: -1.68

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays