N-[2-[3-(piperazin-1-ylmethyl)imidazo[2,1-b]thiazol-6-yl]phenyl]quinoxaline-2-carboxamide hydrochloride

ID: ALA4639328

Cas Number: 1001645-58-4

PubChem CID: 25232708

Product Number: S129890, Order Now?

Max Phase: Preclinical

Molecular Formula: C25H24ClN7OS

Molecular Weight: 469.57

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cl.O=C(Nc1ccccc1-c1cn2c(CN3CCNCC3)csc2n1)c1cnc2ccccc2n1

Standard InChI:  InChI=1S/C25H23N7OS.ClH/c33-24(22-13-27-20-7-3-4-8-21(20)28-22)29-19-6-2-1-5-18(19)23-15-32-17(16-34-25(32)30-23)14-31-11-9-26-10-12-31;/h1-8,13,15-16,26H,9-12,14H2,(H,29,33);1H

Standard InChI Key:  DTGRRMPPXCRRIM-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 35 39  0  0  0  0  0  0  0  0999 V2000
   15.7339  -15.2036    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.4736  -10.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4725  -11.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1873  -12.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1856  -10.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9009  -10.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9016  -11.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6170  -12.0759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3320  -11.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3272  -10.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6114  -10.4239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0392  -10.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7562  -10.8224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0341   -9.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4681  -10.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1828  -10.8172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8943  -10.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8897   -9.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1677   -9.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4592   -9.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1878  -11.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5220  -12.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8569  -12.1237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6047  -12.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7801  -12.9160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5316  -13.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2028  -14.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8659  -13.6915    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.7491  -13.9638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5841  -14.7721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8016  -15.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2018  -15.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6368  -15.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2543  -16.3888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0368  -16.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0
  3  4  1  0
  4  7  2  0
  6  5  2  0
  5  2  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
 10 12  1  0
 12 13  1  0
 12 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 21 22  2  0
 22 25  1  0
 24 23  2  0
 23 21  1  0
 16 21  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 24  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 31 33  1  0
 32 35  1  0
 33 34  1  0
 34 35  1  0
M  END

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: 469.57

Molecular Weight (Monoisotopic): 469.1685

AlogP: 3.66

#Rotatable Bonds: 5

Polar Surface Area: 87.45

Molecular Species: BASE

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.69

CX Basic pKa: 9.22

CX LogP: 2.96

CX LogD: 1.15

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.41

Np Likeness Score: -1.91

References

1. Zhao J, Cui R, Wang L, Chen Y, Fu Z, Ding X, Cui C, Yang T, Li X, Xu Y, Chen K, Luo X, Jiang H, Zheng M..  (2020)  Revisiting Aldehyde Oxidase Mediated Metabolism in Drug-like Molecules: An Improved Computational Model.,  63  (12): [PMID:32191458] [10.1021/acs.jmedchem.9b01895]

2. Institute for Molecular Medicine Finland - High Throughput Biomedicine Unit.  (2023)  ECBD screening data for assay EOS300108,  [10.6019/EOS300108]

Source

Source(2):

• Scientific Literature
• EU-OPENSCREEN dataset