(S,E)-N-(9-((3-(2-amino-5-guanidinopentanamido)pro-pyl)amino)nonyl)-3-((4-(dimethylamino)phenyl)diazenyl)-benzamide

ID: ALA4215306

PubChem CID: 145973017

Max Phase: Preclinical

Molecular Formula: C33H54N10O2

Molecular Weight: 622.86

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C33H54N10O2/c1-43(2)29-18-16-27(17-19-29)41-42-28-14-10-13-26(25-28)31(44)38-22-9-7-5-3-4-6-8-20-37-21-12-24-39-32(45)30(34)15-11-23-40-33(35)36/h10,13-14,16-19,25,30,37H,3-9,11-12,15,20-24,34H2,1-2H3,(H,38,44)(H,39,45)(H4,35,36,40)/b42-41+/t30-/m0/s1

Standard InChI Key:  WKDVEZWWVLZSGH-GVLQSIPYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4215306

   ---

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: 622.86

Molecular Weight (Monoisotopic): 622.4431

AlogP: 4.31

#Rotatable Bonds: 23

Polar Surface Area: 186.11

Molecular Species: BASE

HBA: 8

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 3

CX Acidic pKa: ┄

CX Basic pKa: 12.20

CX LogP: 3.81

CX LogD: -2.20

Aromatic Rings: 2

Heavy Atoms: 45

QED Weighted: 0.04

Np Likeness Score: -0.45

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