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

ID: ALA4463134

PubChem CID: 155529699

Max Phase: Preclinical

Molecular Formula: C25H49N5O2

Molecular Weight: 451.70

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NCCCNCCCCNCCCNC(=O)[C@H](CC1CCCCC1)NC(=O)C1CCCC1

Standard InChI:  InChI=1S/C25H49N5O2/c26-14-8-17-27-15-6-7-16-28-18-9-19-29-25(32)23(20-21-10-2-1-3-11-21)30-24(31)22-12-4-5-13-22/h21-23,27-28H,1-20,26H2,(H,29,32)(H,30,31)/t23-/m0/s1

Standard InChI Key:  HCVVQYDWEUQYOH-QHCPKHFHSA-N

Molfile:  

 
     RDKit          2D

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    7.6045   -5.6749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3122   -5.2663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8945   -1.9966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4808   -1.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4788   -2.8114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1869   -3.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4385   -5.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8877   -5.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0996   -6.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6 29  1  0
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 31 32  1  0
 32  6  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4463134

   ---

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: 451.70

Molecular Weight (Monoisotopic): 451.3886

AlogP: 2.45

#Rotatable Bonds: 17

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: 13.11

CX Basic pKa: 10.79

CX LogP: 1.62

CX LogD: -4.88

Aromatic Rings: ┄

Heavy Atoms: 32

QED Weighted: 0.22

Np Likeness Score: -0.30

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