ID: ALA4205608

Max Phase: Preclinical

Molecular Formula: C37H60N12O4

Molecular Weight: 736.97

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C)c1ccc(/N=N/c2ccc(C(=O)N[C@@H](CC(N)=O)C(=O)NCCCCCCCCCNCCCNC(=O)[C@@H](N)CCCNC(=N)N)cc2)cc1

Standard InChI:  InChI=1S/C37H60N12O4/c1-49(2)30-19-17-29(18-20-30)48-47-28-15-13-27(14-16-28)34(51)46-32(26-33(39)50)36(53)44-23-9-7-5-3-4-6-8-21-42-22-11-25-43-35(52)31(38)12-10-24-45-37(40)41/h13-20,31-32,42H,3-12,21-26,38H2,1-2H3,(H2,39,50)(H,43,52)(H,44,53)(H,46,51)(H4,40,41,45)/b48-47+/t31-,32-/m0/s1

Standard InChI Key:  UDPONQWDTZTAMP-VDRWTIFYSA-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: 736.97

Molecular Weight (Monoisotopic): 736.4860

AlogP: 2.68

#Rotatable Bonds: 27

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: 1.83

CX LogD: -4.18

Aromatic Rings: 2

Heavy Atoms: 53

QED Weighted: 0.03

Np Likeness Score: -0.22

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