ID: ALA4218773

Max Phase: Preclinical

Molecular Formula: C39H64N12O4

Molecular Weight: 765.02

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C39H64N12O4/c1-3-51(4-2)32-20-18-30(19-21-32)49-50-31-16-12-15-29(27-31)36(53)48-34(28-35(41)52)38(55)46-24-11-9-7-5-6-8-10-22-44-23-14-26-45-37(54)33(40)17-13-25-47-39(42)43/h12,15-16,18-21,27,33-34,44H,3-11,13-14,17,22-26,28,40H2,1-2H3,(H2,41,52)(H,45,54)(H,46,55)(H,48,53)(H4,42,43,47)/b50-49+/t33-,34-/m0/s1

Standard InChI Key:  VTWOWJVHQRAZHS-ZAHVXGADSA-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: 765.02

Molecular Weight (Monoisotopic): 764.5173

AlogP: 3.46

#Rotatable Bonds: 29

Polar Surface Area: 258.30

Molecular Species: BASE

HBA: 10

HBD: 9

#RO5 Violations: 2

HBA (Lipinski): 16

HBD (Lipinski): 12

#RO5 Violations (Lipinski): 3

CX Acidic pKa:

CX Basic pKa: 12.20

CX LogP: 2.54

CX LogD: -3.47

Aromatic Rings: 2

Heavy Atoms: 55

QED Weighted: 0.03

Np Likeness Score: -0.38

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