4-(4-(2-(1H-indol-3-yl)ethyl)piperazin-1-yl)-5-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carbonitrile

ID: ALA5288507

Max Phase: Preclinical

Molecular Formula: C22H23N7

Molecular Weight: 385.48

Names and Identifiers

Canonical SMILES:  Cn1cc(C#N)c2ncnc(N3CCN(CCc4c[nH]c5ccccc45)CC3)c21

Standard InChI:  InChI=1S/C22H23N7/c1-27-14-17(12-23)20-21(27)22(26-15-25-20)29-10-8-28(9-11-29)7-6-16-13-24-19-5-3-2-4-18(16)19/h2-5,13-15,24H,6-11H2,1H3

Standard InChI Key:  JCZXUJDOAWVYPR-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5288507

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 385.48

Molecular Weight (Monoisotopic): 385.2015

AlogP: 2.69

#Rotatable Bonds: 4

Polar Surface Area: 76.77

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.30

CX LogP: 3.28

CX LogD: 2.33

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.58

Np Likeness Score: -1.31

References

1. Stefan K, Schmitt SM, Wiese M..  (2017)  9-Deazapurines as Broad-Spectrum Inhibitors of the ABC Transport Proteins P-Glycoprotein, Multidrug Resistance-Associated Protein 1, and Breast Cancer Resistance Protein.,  60  (21): [PMID:29016119] [10.1021/acs.jmedchem.7b00788]

Source

Source(1):

• Scientific Literature