N-(3-bromobenzyl)-8-imino-4-methyl-2-oxo-2H,8H-pyrano[2,3-f]chromene-9-carboxamide

ID: ALA3746815

Chembl Id: CHEMBL3746815

PubChem CID: 127038243

Max Phase: Preclinical

Molecular Formula: C21H15BrN2O4

Molecular Weight: 439.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(=O)oc2c1ccc1oc(=N)c(C(=O)NCc3cccc(Br)c3)cc12

Standard InChI:  InChI=1S/C21H15BrN2O4/c1-11-7-18(25)28-19-14(11)5-6-17-15(19)9-16(20(23)27-17)21(26)24-10-12-3-2-4-13(22)8-12/h2-9,23H,10H2,1H3,(H,24,26)

Standard InChI Key:  NNLAJSUPDKVLFC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3746815

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 439.26

Molecular Weight (Monoisotopic): 438.0215

AlogP: 4.02

#Rotatable Bonds: 3

Polar Surface Area: 96.30

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.11

CX LogP: 3.40

CX LogD: 3.40

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.37

Np Likeness Score: -0.75

References

1. Shaik JB, Palaka BK, Penumala M, Kotapati KV, Devineni SR, Eadlapalli S, Darla MM, Ampasala DR, Vadde R, Amooru GD..  (2016)  Synthesis, pharmacological assessment, molecular modeling and in silico studies of fused tricyclic coumarin derivatives as a new family of multifunctional anti-Alzheimer agents.,  107  [PMID:26588065] [10.1016/j.ejmech.2015.10.046]

Source

Source(1):

• Scientific Literature