4-(4-phenylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole

ID: ALA5288508

Max Phase: Preclinical

Molecular Formula: C20H19N5

Molecular Weight: 329.41

Names and Identifiers

Canonical SMILES:  c1ccc(N2CCN(c3ncnc4c3[nH]c3ccccc34)CC2)cc1

Standard InChI:  InChI=1S/C20H19N5/c1-2-6-15(7-3-1)24-10-12-25(13-11-24)20-19-18(21-14-22-20)16-8-4-5-9-17(16)23-19/h1-9,14,23H,10-13H2

Standard InChI Key:  QJWZYKCDRAQMJK-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5288508

   ---

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: 329.41

Molecular Weight (Monoisotopic): 329.1640

AlogP: 3.44

#Rotatable Bonds: 2

Polar Surface Area: 48.05

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.32

CX Basic pKa: 3.40

CX LogP: 3.99

CX LogD: 3.99

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.61

Np Likeness Score: -1.17

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