Propyl 4-(6-methoxy-7-(3-(piperidin-1-yl)propoxy)quinazolin-4-yl)piperazine-1-carbodithioate

ID: ALA4483574

PubChem CID: 155540546

Max Phase: Preclinical

Molecular Formula: C25H37N5O2S2

Molecular Weight: 503.74

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCSC(=S)N1CCN(c2ncnc3cc(OCCCN4CCCCC4)c(OC)cc23)CC1

Standard InChI:  InChI=1S/C25H37N5O2S2/c1-3-16-34-25(33)30-13-11-29(12-14-30)24-20-17-22(31-2)23(18-21(20)26-19-27-24)32-15-7-10-28-8-5-4-6-9-28/h17-19H,3-16H2,1-2H3

Standard InChI Key:  YGHXVBYGTSKVHK-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   17.9243  -12.8352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   17.2168  -14.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9289  -13.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5756   -7.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2827   -7.5205    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0
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 32 33  1  0
 33 34  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4483574

   ---

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: 503.74

Molecular Weight (Monoisotopic): 503.2389

AlogP: 4.44

#Rotatable Bonds: 9

Polar Surface Area: 53.96

Molecular Species: BASE

HBA: 8

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.03

CX LogP: 4.85

CX LogD: 3.22

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.36

Np Likeness Score: -1.37

References

1. Zhang Y, Yang CR, Tang X, Cao SL, Ren TT, Gao M, Liao J, Xu X..  (2016)  Synthesis and antitumor activity evaluation of quinazoline derivatives bearing piperazine-1-carbodithioate moiety at C4-position.,  26  (19): [PMID:27575478] [10.1016/j.bmcl.2016.08.060]

Source

Source(1):

• Scientific Literature