ID: ALA4066164

Max Phase: Preclinical

Molecular Formula: C29H29N3O3

Molecular Weight: 467.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1/C(=N/OCCc2ccccc2)[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46

Standard InChI:  InChI=1S/C29H29N3O3/c33-28-25(30-35-15-10-18-6-2-1-3-7-18)26-24-20-16-23-29(12-13-31(23)17-19(20)11-14-34-26)21-8-4-5-9-22(21)32(28)27(24)29/h1-9,11,20,23-24,26-27H,10,12-17H2/b30-25+/t20-,23-,24-,26+,27-,29+/m0/s1

Standard InChI Key:  AOUHSICIWMGARK-ICMABZSESA-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: 467.57

Molecular Weight (Monoisotopic): 467.2209

AlogP: 3.32

#Rotatable Bonds: 4

Polar Surface Area: 54.37

Molecular Species: BASE

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.30

CX LogP: 3.53

CX LogD: 1.64

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.39

Np Likeness Score: 1.81

References

1. Mohsen AM, Mandour YM, Sarukhanyan E, Breitinger U, Villmann C, Banoub MM, Breitinger HG, Dandekar T, Holzgrabe U, Sotriffer C, Jensen AA, Zlotos DP..  (2016)  Oxime Ethers of (E)-11-Isonitrosostrychnine as Highly Potent Glycine Receptor Antagonists.,  79  (12): [PMID:27966945] [10.1021/acs.jnatprod.6b00479]

Source

Source(1):

• Scientific Literature