ID: ALA4873219

Max Phase: Preclinical

Molecular Formula: C72H98N8O8

Molecular Weight: 1203.62

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(CCCCCCC(=O)NCCCCCCCCCCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43)NCCCCCCCCCCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43

Standard InChI:  InChI=1S/C72H98N8O8/c81-61(73-33-19-13-7-3-1-5-9-17-23-63(83)75-49-25-27-55-53(39-49)71-31-35-77-45-47-29-37-87-57-43-65(85)79(55)69(71)67(57)51(47)41-59(71)77)21-15-11-12-16-22-62(82)74-34-20-14-8-4-2-6-10-18-24-64(84)76-50-26-28-56-54(40-50)72-32-36-78-46-48-30-38-88-58-44-66(86)80(56)70(72)68(58)52(48)42-60(72)78/h25-30,39-40,51-52,57-60,67-70H,1-24,31-38,41-46H2,(H,73,81)(H,74,82)(H,75,83)(H,76,84)/t51-,52-,57-,58-,59-,60-,67-,68-,69-,70-,71+,72+/m0/s1

Standard InChI Key:  YSCBBEKAPHDDAN-ZZSDGBHCSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1203.62

Molecular Weight (Monoisotopic): 1202.7508

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Zlotos DP, Abdelmalek CM, Botros LS, Banoub MM, Mandour YM, Breitinger U, El Nady A, Breitinger HG, Sotriffer C, Villmann C, Jensen AA, Holzgrabe U..  (2021)  C-2-Linked Dimeric Strychnine Analogues as Bivalent Ligands Targeting Glycine Receptors.,  84  (2.0): [PMID:33596384] [10.1021/acs.jnatprod.0c01030]

Source

Source(1):

• Scientific Literature