3,3'-azadimethylenedinaphthospiropyran

ID: ALA4783328

PubChem CID: 162665599

Max Phase: Preclinical

Molecular Formula: C27H19NO2

Molecular Weight: 389.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C1=C2CNCC3=Cc4c(ccc5ccccc45)OC23Oc2ccc3ccccc3c21

Standard InChI:  InChI=1S/C27H19NO2/c1-3-7-21-17(5-1)9-11-25-23(21)13-19-15-28-16-20-14-24-22-8-4-2-6-18(22)10-12-26(24)30-27(19,20)29-25/h1-14,28H,15-16H2

Standard InChI Key:  FKUSUQUCJVZNII-UHFFFAOYSA-N

Molfile:  

 
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    5.5383   -6.7363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5337   -4.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9217   -4.3253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4783328

   ---

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: 389.45

Molecular Weight (Monoisotopic): 389.1416

AlogP: 5.54

#Rotatable Bonds: ┄

Polar Surface Area: 30.49

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 7.53

CX LogP: 5.49

CX LogD: 5.12

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.43

Np Likeness Score: 0.42

References

1. Sundriyal S,Eeda V,Lagisetty P,Awasthi V.  (2021)  Tubulin inhibitory activity of a novel colchicine-binding compounds based on a dinaphthospiropyranran scaffold.,  29  [PMID:33223461] [10.1016/j.bmc.2020.115874]

Source

Source(1):

• Scientific Literature