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

ID: ALA4590985

PubChem CID: 155568210

Max Phase: Preclinical

Molecular Formula: C31H28N6O5

Molecular Weight: 564.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=c1c2cc(OCCOCCNCc3c(-c4ccccc4)no[n+]3[O-])ccc2nc2n1CCc1c-2[nH]c2ccccc12

Standard InChI:  InChI=1S/C31H28N6O5/c38-31-24-18-21(10-11-26(24)34-30-29-23(12-14-36(30)31)22-8-4-5-9-25(22)33-29)41-17-16-40-15-13-32-19-27-28(35-42-37(27)39)20-6-2-1-3-7-20/h1-11,18,32-33H,12-17,19H2

Standard InChI Key:  VBSDGDUNSSLFQN-UHFFFAOYSA-N

Molfile:  

 
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M  CHG  2  12   1  13  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4590985

   ---

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: 564.60

Molecular Weight (Monoisotopic): 564.2121

AlogP: 3.57

#Rotatable Bonds: 10

Polar Surface Area: 134.14

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.44

CX Basic pKa: 5.98

CX LogP: 1.60

CX LogD: 1.59

Aromatic Rings: 6

Heavy Atoms: 42

QED Weighted: 0.19

Np Likeness Score: -0.59

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