ID: ALA4214407

Max Phase: Preclinical

Molecular Formula: C35H55N11O4

Molecular Weight: 693.90

Molecule Type: Small molecule

Representations

Canonical SMILES:  N=C(N)NCCC[C@H](N)C(=O)NCCCCNCCCCCCCCNC(=O)[C@H](CC(N)=O)NC(=O)c1ccc(/N=N/c2ccccc2)cc1

Standard InChI:  InChI=1S/C35H55N11O4/c36-29(15-12-24-43-35(38)39)33(49)41-23-11-10-21-40-20-8-3-1-2-4-9-22-42-34(50)30(25-31(37)47)44-32(48)26-16-18-28(19-17-26)46-45-27-13-6-5-7-14-27/h5-7,13-14,16-19,29-30,40H,1-4,8-12,15,20-25,36H2,(H2,37,47)(H,41,49)(H,42,50)(H,44,48)(H4,38,39,43)/b46-45+/t29-,30-/m0/s1

Standard InChI Key:  DHLAVZVQYQKOBP-LRGRIQODSA-N

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

Properties

Molecular Weight: 693.90

Molecular Weight (Monoisotopic): 693.4438

AlogP: 2.61

#Rotatable Bonds: 26

Polar Surface Area: 255.06

Molecular Species: BASE

HBA: 9

HBD: 9

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 12

#RO5 Violations (Lipinski): 3

CX Acidic pKa:

CX Basic pKa: 12.20

CX LogP: 1.79

CX LogD: -4.20

Aromatic Rings: 2

Heavy Atoms: 50

QED Weighted: 0.03

Np Likeness Score: -0.11

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