(S)-N-(1-(3-(4-(3-aminopropylamino)butylamino)propylamino)-3-cyclohexyl-1-oxopropan-2-yl)cinnamamide

ID: ALA4462550

PubChem CID: 155529181

Max Phase: Preclinical

Molecular Formula: C28H47N5O2

Molecular Weight: 485.72

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NCCCNCCCCNCCCNC(=O)[C@H](CC1CCCCC1)NC(=O)/C=C/c1ccccc1

Standard InChI:  InChI=1S/C28H47N5O2/c29-17-9-20-30-18-7-8-19-31-21-10-22-32-28(35)26(23-25-13-5-2-6-14-25)33-27(34)16-15-24-11-3-1-4-12-24/h1,3-4,11-12,15-16,25-26,30-31H,2,5-10,13-14,17-23,29H2,(H,32,35)(H,33,34)/b16-15+/t26-/m0/s1

Standard InChI Key:  JLHNNIALZUDMPM-OXVFXORMSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4462550

   ---

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: 485.72

Molecular Weight (Monoisotopic): 485.3730

AlogP: 2.97

#Rotatable Bonds: 18

Polar Surface Area: 108.28

Molecular Species: BASE

HBA: 5

HBD: 5

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.67

CX Basic pKa: 10.79

CX LogP: 2.31

CX LogD: -4.19

Aromatic Rings: 1

Heavy Atoms: 35

QED Weighted: 0.16

Np Likeness Score: -0.03

References

1. Kachel HS, Franzyk H, Mellor IR..  (2019)  Philanthotoxin Analogues That Selectively Inhibit Ganglionic Nicotinic Acetylcholine Receptors with Exceptional Potency.,  62  (13): [PMID:31244109] [10.1021/acs.jmedchem.9b00519]

Source

Source(1):

• Scientific Literature