SID24268438

ID: ALA1604938

PubChem CID: 15988273

Max Phase: Preclinical

Molecular Formula: C29H29ClN4O5

Molecular Weight: 549.03

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc2[nH]c(=O)n(Cc3ccc(C(=O)N4CCN(c5cc(Cl)ccc5C)CC4)cc3)c(=O)c2cc1OC

Standard InChI:  InChI=1S/C29H29ClN4O5/c1-18-4-9-21(30)14-24(18)32-10-12-33(13-11-32)27(35)20-7-5-19(6-8-20)17-34-28(36)22-15-25(38-2)26(39-3)16-23(22)31-29(34)37/h4-9,14-16H,10-13,17H2,1-3H3,(H,31,37)

Standard InChI Key:  IRRMEODQCJZATP-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 39 43  0  0  0  0  0  0  0  0999 V2000
    2.5947    7.7877    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4526    0.3627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3105    1.1877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3105    2.8377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0236    2.8377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4513    2.4252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7381    1.6002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4526    2.8377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1657    3.6627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1657    5.3127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1670    1.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1670    2.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4526    1.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7381    2.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8815    1.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5960    1.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5960    2.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8815    2.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0236    1.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3092    1.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8802    2.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1657    2.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1657    6.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5947    1.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3092    2.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8802    1.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5947    2.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4513    6.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4513    4.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8802    4.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4513    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8802    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8802    6.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8802    7.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4513    7.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1657    7.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0249    1.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3105    3.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2632    6.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 34  1  0
  2 13  2  0
  3 16  1  0
  3 37  1  0
  4 17  1  0
  4 38  1  0
  5 14  2  0
  6 22  2  0
  7 13  1  0
  7 14  1  0
  7 19  1  0
  8 12  1  0
  8 14  1  0
  9 22  1  0
  9 29  1  0
  9 30  1  0
 10 23  1  0
 10 31  1  0
 10 32  1  0
 11 12  2  0
 11 13  1  0
 11 15  1  0
 12 18  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 19 20  1  0
 20 24  2  0
 20 25  1  0
 21 22  1  0
 21 26  2  0
 21 27  1  0
 23 28  1  0
 23 33  2  0
 24 26  1  0
 25 27  2  0
 28 35  2  0
 28 39  1  0
 29 31  1  0
 30 32  1  0
 33 34  1  0
 34 36  2  0
 35 36  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604938

   3-({4-[4-(5-Chloro-2-methylphenyl)piperazine-1-carbonyl]phenyl}methyl)-6,7-dimethoxy-1,2,3,4-tetrahydroquinazoline-2,4-dione

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: 549.03

Molecular Weight (Monoisotopic): 548.1826

AlogP: 3.68

#Rotatable Bonds: 6

Polar Surface Area: 96.87

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.82

CX Basic pKa: 1.77

CX LogP: 5.18

CX LogD: 5.18

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.39

Np Likeness Score: -1.32

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays