4-(4-(2-Fluorophenyl)piperazin-1-yl)-6,7-bis(2-methoxyethoxy)quinazoline

ID: ALA4878172

PubChem CID: 164627304

Max Phase: Preclinical

Molecular Formula: C24H29FN4O4

Molecular Weight: 456.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COCCOc1cc2ncnc(N3CCN(c4ccccc4F)CC3)c2cc1OCCOC

Standard InChI:  InChI=1S/C24H29FN4O4/c1-30-11-13-32-22-15-18-20(16-23(22)33-14-12-31-2)26-17-27-24(18)29-9-7-28(8-10-29)21-6-4-3-5-19(21)25/h3-6,15-17H,7-14H2,1-2H3

Standard InChI Key:  JBSDMTQQPDANCV-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   23.1030  -28.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.8023  -26.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0942  -26.1789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.3869  -26.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3876  -27.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0930  -25.3617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7994  -24.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7985  -24.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.3846  -24.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6799  -25.3749    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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 31 32  2  0
 32 27  1  0
 32 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4878172

   ---

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: 456.52

Molecular Weight (Monoisotopic): 456.2173

AlogP: 3.15

#Rotatable Bonds: 10

Polar Surface Area: 69.18

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.33

CX LogP: 3.60

CX LogD: 3.60

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.43

Np Likeness Score: -1.31

References

1. Li Z, Qin T, Li Z, Zhao X, Zhang X, Zhao T, Yang N, Miao J, Ma J, Zhang Z..  (2021)  Discovery of quinazoline derivatives as a novel class of potent and in vivo efficacious LSD1 inhibitors by drug repurposing.,  225  [PMID:34416665] [10.1016/j.ejmech.2021.113778]

Source

Source(1):

• Scientific Literature