N-(4-fluorobenzyl)-2-(3-phenyl-2-[(5-(pyrrolidin-1-yl)pentyl]thio)-3,4-dihydroquinazolin-4-yl)acetamide

ID: ALA4642558

PubChem CID: 156017234

Max Phase: Preclinical

Molecular Formula: C32H37FN4OS

Molecular Weight: 544.74

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(CC1c2ccccc2N=C(SCCCCCN2CCCC2)N1c1ccccc1)NCc1ccc(F)cc1

Standard InChI:  InChI=1S/C32H37FN4OS/c33-26-17-15-25(16-18-26)24-34-31(38)23-30-28-13-5-6-14-29(28)35-32(37(30)27-11-3-1-4-12-27)39-22-10-2-7-19-36-20-8-9-21-36/h1,3-6,11-18,30H,2,7-10,19-24H2,(H,34,38)

Standard InChI Key:  FQBDNTCNEDEMIY-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 39 43  0  0  0  0  0  0  0  0999 V2000
   29.7559   -5.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7548   -6.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4628   -6.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4610   -4.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1696   -5.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1685   -6.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8747   -6.5172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.5865   -6.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5877   -5.2895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.8770   -4.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8770   -4.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1693   -3.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1693   -2.8329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.4616   -4.0587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.7539   -3.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0462   -4.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3396   -3.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6324   -4.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6319   -4.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3446   -5.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0489   -4.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2931   -6.5207    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   34.0020   -6.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7085   -6.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4174   -6.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1239   -6.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8328   -6.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5393   -6.5325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.2964   -4.8826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0016   -5.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7098   -4.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7122   -4.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0005   -3.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2952   -4.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6258   -7.3427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.4247   -7.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.8353   -6.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2901   -6.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9248   -5.2845    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  5 10  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 16  1  0
  8 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
  9 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 29  1  0
 28 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 28  1  0
 19 39  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4642558

   ---

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: 544.74

Molecular Weight (Monoisotopic): 544.2672

AlogP: 7.08

#Rotatable Bonds: 11

Polar Surface Area: 47.94

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 9.57

CX LogP: 6.97

CX LogD: 4.82

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.26

Np Likeness Score: -1.23

References

1. Nam Y, Ryu KD, Jang C, Moon YH, Kim M, Ko D, Chung KS, Gandini MA, Lee KT, Zamponi GW, Lee JY..  (2020)  Synthesis and cytotoxic effects of 2-thio-3,4-dihydroquinazoline derivatives as novel T-type calcium channel blockers.,  28  (11): [PMID:32327350] [10.1016/j.bmc.2020.115491]

Source

Source(1):

• Scientific Literature