N-(3-Methyl-4-(6-methylimidazo[1,2-a]pyrazin-5-yl)phenyl)furo-[3,2-c]pyridin-4-amine

ID: ALA4475848

PubChem CID: 146025704

Max Phase: Preclinical

Molecular Formula: C21H17N5O

Molecular Weight: 355.40

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(Nc2nccc3occc23)ccc1-c1c(C)ncc2nccn12

Standard InChI:  InChI=1S/C21H17N5O/c1-13-11-15(25-21-17-6-10-27-18(17)5-7-23-21)3-4-16(13)20-14(2)24-12-19-22-8-9-26(19)20/h3-12H,1-2H3,(H,23,25)

Standard InChI Key:  GNZMEDWGRFHELH-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    3.8298   -7.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5395   -7.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5366   -6.5834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8280   -6.1782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1217   -7.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1230   -6.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3468   -6.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8658   -6.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3448   -7.6576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -5.3610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5301   -4.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2375   -5.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9428   -4.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9395   -4.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249   -3.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5225   -4.1384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2183   -2.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6448   -3.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3521   -4.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0569   -3.7110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0525   -2.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6355   -2.9032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3365   -2.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1644   -1.7015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3570   -1.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0303   -2.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3554   -4.9403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  6  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
  4 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 15 17  1  0
 14 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 23  1  0
 22 18  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 22  1  0
 19 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4475848

   ---

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: 355.40

Molecular Weight (Monoisotopic): 355.1433

AlogP: 4.90

#Rotatable Bonds: 3

Polar Surface Area: 68.25

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.63

CX LogP: 2.73

CX LogD: 2.73

Aromatic Rings: 5

Heavy Atoms: 27

QED Weighted: 0.50

Np Likeness Score: -0.95

References

1. Martini ML, Liu J, Ray C, Yu X, Huang XP, Urs A, Urs N, McCorvy JD, Caron MG, Roth BL, Jin J..  (2019)  Defining Structure-Functional Selectivity Relationships (SFSR) for a Class of Non-Catechol Dopamine D₁ Receptor Agonists.,  62  (7): [PMID:30875219] [10.1021/acs.jmedchem.9b00351]

Source

Source(1):

• Scientific Literature