methyl 3-(3-(4-(1H-imidazol-1-yl)phenyl)-5-(4-(dimethylamino)phenyl)-4,5-dihydro-1H-pyrazol-1-yl)-3-oxopropanoate

ID: ALA4849032

PubChem CID: 164615521

Max Phase: Preclinical

Molecular Formula: C24H25N5O3

Molecular Weight: 431.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC(=O)CC(=O)N1N=C(c2ccc(-n3ccnc3)cc2)CC1c1ccc(N(C)C)cc1

Standard InChI:  InChI=1S/C24H25N5O3/c1-27(2)19-8-6-18(7-9-19)22-14-21(26-29(22)23(30)15-24(31)32-3)17-4-10-20(11-5-17)28-13-12-25-16-28/h4-13,16,22H,14-15H2,1-3H3

Standard InChI Key:  UJJKQFATCJUSFQ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 32 35  0  0  0  0  0  0  0  0999 V2000
    4.6285  -11.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2888  -11.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9519  -11.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7002  -10.3319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8839  -10.3335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7259  -11.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8923  -12.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6679  -12.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2778  -11.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1069  -11.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3314  -10.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8519  -11.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2462  -10.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4689  -11.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2961  -11.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9067  -12.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6816  -12.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5185  -12.1085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9121  -11.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3473  -12.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0546  -12.1316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4043   -9.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7376   -8.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5915   -9.7563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2580   -8.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5913   -7.5178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4452   -8.3484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1117   -6.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3063  -12.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9007  -12.9351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3774  -12.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7170  -11.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  3  6  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  1 12  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
  9 21  1  0
  5 22  1  0
 22 23  1  0
 22 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  2  0
 26 28  1  0
 21 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4849032

   ---

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: 431.50

Molecular Weight (Monoisotopic): 431.1957

AlogP: 3.18

#Rotatable Bonds: 6

Polar Surface Area: 80.03

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.83

CX Basic pKa: 6.08

CX LogP: 2.81

CX LogD: 2.79

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.44

Np Likeness Score: -1.57

References

1. Chen CH, Jiang Y, Wu R, Tang Y, Wan C, Gao H, Mao Z..  (2021)  Discovery of heterocyclic substituted dihydropyrazoles as potent anticancer agents.,  48  [PMID:34214509] [10.1016/j.bmcl.2021.128233]

Source

Source(1):

• Scientific Literature