2-(1-((1-(2-naphthoyl)piperidin-4-yl)(methyl)carbamoyl)naphthalen-2-yl)-1-(naphthalen-1-yl)-2-oxoethylphosphonic acid

ID: ALA4472052

PubChem CID: 155535720

Max Phase: Preclinical

Molecular Formula: C40H35N2O6P

Molecular Weight: 670.70

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C(=O)c1c(C(=O)C(c2cccc3ccccc23)P(=O)(O)O)ccc2ccccc12)C1CCN(C(=O)c2ccc3ccccc3c2)CC1

Standard InChI:  InChI=1S/C40H35N2O6P/c1-41(31-21-23-42(24-22-31)39(44)30-18-17-26-9-2-3-12-29(26)25-30)40(45)36-33-15-7-5-11-28(33)19-20-35(36)37(43)38(49(46,47)48)34-16-8-13-27-10-4-6-14-32(27)34/h2-20,25,31,38H,21-24H2,1H3,(H2,46,47,48)

Standard InChI Key:  AUTKGRKJABPZNR-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4472052

   ---

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: 670.70

Molecular Weight (Monoisotopic): 670.2233

AlogP: 7.62

#Rotatable Bonds: 7

Polar Surface Area: 115.22

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 1.55

CX Basic pKa: ┄

CX LogP: 5.26

CX LogD: 2.87

Aromatic Rings: 6

Heavy Atoms: 49

QED Weighted: 0.13

Np Likeness Score: -0.68

References

1. Makar S, Saha T, Singh SK..  (2019)  Naphthalene, a versatile platform in medicinal chemistry: Sky-high perspective.,  161  [PMID:30366253] [10.1016/j.ejmech.2018.10.018]

Source

Source(1):

• Scientific Literature