NA

ID: ALA4743292

PubChem CID: 135336050

Max Phase: Preclinical

Molecular Formula: C22H23F2N5O2S

Molecular Weight: 459.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CS(=N)(=N)Cc1cc2cc(c1)OCCCCOc1cc(F)ccc1-c1nc(ncc1F)N2

Standard InChI:  InChI=1S/C22H23F2N5O2S/c1-32(25,26)13-14-8-16-11-17(9-14)30-6-2-3-7-31-20-10-15(23)4-5-18(20)21-19(24)12-27-22(28-16)29-21/h4-5,8-12,25-26H,2-3,6-7,13H2,1H3,(H,27,28,29)

Standard InChI Key:  HASNZZTVQOLZGN-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
    7.0458   -7.8713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4627   -8.5884    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8753   -7.8688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7472   -7.7545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7460   -8.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4612   -8.9955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1781   -8.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1752   -7.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4594   -7.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4542   -6.5189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1694   -6.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1673   -5.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4506   -4.8685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7346   -5.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7403   -6.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0308   -8.9946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3163   -8.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3214   -7.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6078   -7.3427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8916   -7.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8936   -8.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6079   -8.9942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4471   -4.0430    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.8886   -7.3354    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1798   -8.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7500   -9.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6088   -6.5172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0277   -6.5280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8183   -5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4351   -5.4391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6813   -4.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4357   -5.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  5 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
 13 23  1  0
  8 24  1  0
 21 25  1  0
 25  2  1  0
  2 26  1  0
 19 27  1  0
 15 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4743292

   ---

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: 459.52

Molecular Weight (Monoisotopic): 459.1541

AlogP: 5.53

#Rotatable Bonds: 2

Polar Surface Area: 103.97

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.07

CX Basic pKa: 5.11

CX LogP: 3.21

CX LogD: 3.20

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.47

Np Likeness Score: -0.40

References

1. Wu T,Qin Z,Tian Y,Wang J,Xu C,Li Z,Bian J.  (2020)  Recent Developments in the Biology and Medicinal Chemistry of CDK9 Inhibitors: An Update.,  63  (22): [PMID:32866383] [10.1021/acs.jmedchem.0c00744]

Source

Source(1):

• Scientific Literature