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

ID: ALA4636912

PubChem CID: 156011773

Max Phase: Preclinical

Molecular Formula: C32H38N4OS

Molecular Weight: 526.75

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(CC1c2ccccc2N=C(SCCCCCN2CCCC2)N1c1ccccc1)NCc1ccccc1

Standard InChI:  InChI=1S/C32H38N4OS/c37-31(33-25-26-14-4-1-5-15-26)24-30-28-18-8-9-19-29(28)34-32(36(30)27-16-6-2-7-17-27)38-23-13-3-10-20-35-21-11-12-22-35/h1-2,4-9,14-19,30H,3,10-13,20-25H2,(H,33,37)

Standard InChI Key:  CEBOAMBQCPCJSE-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 38 42  0  0  0  0  0  0  0  0999 V2000
   16.9491   -5.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9480   -6.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6560   -6.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6542   -4.9317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3628   -5.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3617   -6.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0679   -6.5667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7798   -6.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7809   -5.3390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0702   -4.9254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0702   -4.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3625   -3.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3625   -2.8824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6548   -4.1082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9471   -3.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2394   -4.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5329   -3.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8256   -4.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8252   -4.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5378   -5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2422   -4.9227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4863   -6.5702    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.1952   -6.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9017   -6.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6106   -6.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3171   -6.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0260   -6.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7326   -6.5821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4896   -4.9321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1948   -5.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9030   -4.9409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9054   -4.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1937   -3.7127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4884   -4.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8190   -7.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6179   -7.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0285   -6.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4833   -6.2490    0.0000 C   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
M  END

Alternative Forms

1. Parent:

   

   ALA4636912

   ---

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: 526.75

Molecular Weight (Monoisotopic): 526.2766

AlogP: 6.94

#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: 6.83

CX LogD: 4.68

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.27

Np Likeness Score: -1.03

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