6,7-Bis(2-methoxyethoxy)-4-(pyridin-2-ylthio)quinazoline

ID: ALA4877380

PubChem CID: 164626844

Max Phase: Preclinical

Molecular Formula: C19H21N3O4S

Molecular Weight: 387.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COCCOc1cc2ncnc(Sc3ccccn3)c2cc1OCCOC

Standard InChI:  InChI=1S/C19H21N3O4S/c1-23-7-9-25-16-11-14-15(12-17(16)26-10-8-24-2)21-13-22-19(14)27-18-5-3-4-6-20-18/h3-6,11-13H,7-10H2,1-2H3

Standard InChI Key:  LUBIWLCVTPFFKH-UHFFFAOYSA-N

Molfile:  

 
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    3.5881  -20.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2962  -20.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2944  -19.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0030  -19.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8815  -19.3568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4079  -18.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1132  -18.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8183  -18.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8144  -17.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0995  -16.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3974  -17.3098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4877380

   ---

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: 387.46

Molecular Weight (Monoisotopic): 387.1253

AlogP: 3.23

#Rotatable Bonds: 10

Polar Surface Area: 75.59

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.51

CX LogP: 3.18

CX LogD: 3.18

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.39

Np Likeness Score: -1.06

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