(S,E)-N-(9-((3-(2-amino-5-guanidinopentanamido)propyl)-amino)nonyl)-3-((4-(diethylamino)phenyl)diazenyl)-benzamide

ID: ALA4210885

PubChem CID: 145966404

Max Phase: Preclinical

Molecular Formula: C35H58N10O2

Molecular Weight: 650.92

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(CC)c1ccc(/N=N/c2cccc(C(=O)NCCCCCCCCCNCCCNC(=O)[C@@H](N)CCCNC(=N)N)c2)cc1

Standard InChI:  InChI=1S/C35H58N10O2/c1-3-45(4-2)31-20-18-29(19-21-31)43-44-30-16-12-15-28(27-30)33(46)40-24-11-9-7-5-6-8-10-22-39-23-14-26-41-34(47)32(36)17-13-25-42-35(37)38/h12,15-16,18-21,27,32,39H,3-11,13-14,17,22-26,36H2,1-2H3,(H,40,46)(H,41,47)(H4,37,38,42)/b44-43+/t32-/m0/s1

Standard InChI Key:  VFGRKMWZGSPHOI-FBZZILKKSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA4210885

   ---

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: 650.92

Molecular Weight (Monoisotopic): 650.4744

AlogP: 5.10

#Rotatable Bonds: 25

Polar Surface Area: 186.11

Molecular Species: BASE

HBA: 8

HBD: 7

#RO5 Violations: 3

HBA (Lipinski): 12

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 4

CX Acidic pKa: ┄

CX Basic pKa: 12.20

CX LogP: 4.53

CX LogD: -1.48

Aromatic Rings: 2

Heavy Atoms: 47

QED Weighted: 0.03

Np Likeness Score: -0.53

References

1. Nørager NG, Poulsen MH, Strømgaard K..  (2018)  Controlling Ca2+ Permeable α-Amino-3-hydroxy-5-methyl-4-isoxazolepropionic Acid (AMPA) Receptors with Photochromic Ion Channel Blockers.,  61  (17): [PMID:30125106] [10.1021/acs.jmedchem.8b00756]

Source

Source(1):

• Scientific Literature