3-(((5-oxo-5,7,8,13-tetrahydroindolo[2',3':3,4]pyrido[2,1-b]quinazolin-3-yl)oxy)methyl)-4-phenyl-1,2,5-oxadiazole-2-oxide

ID: ALA4581424

PubChem CID: 155561591

Max Phase: Preclinical

Molecular Formula: C27H19N5O4

Molecular Weight: 477.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=c1c2cc(OCc3c(-c4ccccc4)no[n+]3[O-])ccc2nc2n1CCc1c-2[nH]c2ccccc12

Standard InChI:  InChI=1S/C27H19N5O4/c33-27-20-14-17(35-15-23-24(30-36-32(23)34)16-6-2-1-3-7-16)10-11-22(20)29-26-25-19(12-13-31(26)27)18-8-4-5-9-21(18)28-25/h1-11,14,28H,12-13,15H2

Standard InChI Key:  KZORWXMUUZXVTA-UHFFFAOYSA-N

Molfile:  

 
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M  CHG  2  35   1  36  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4581424

   ---

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: 477.48

Molecular Weight (Monoisotopic): 477.1437

AlogP: 3.97

#Rotatable Bonds: 4

Polar Surface Area: 112.88

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.44

CX Basic pKa: 4.71

CX LogP: 2.15

CX LogD: 2.15

Aromatic Rings: 6

Heavy Atoms: 36

QED Weighted: 0.38

Np Likeness Score: -0.38

References

1. Ma J, Chen L, Fan J, Cao W, Zeng G, Wang Y, Li Y, Zhou Y, Deng X..  (2019)  Dual-targeting Rutaecarpine-NO donor hybrids as novel anti-hypertensive agents by promoting release of CGRP.,  168  [PMID:30818175] [10.1016/j.ejmech.2019.02.037]

Source

Source(1):

• Scientific Literature