ID: ALA4855686

Max Phase: Preclinical

Molecular Formula: C92H138N8O20

Molecular Weight: 1676.15

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=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/C92H138N8O20/c101-81(93-29-15-11-7-3-1-5-9-13-17-83(103)95-69-19-21-75-73(59-69)91-27-31-97-65-67-23-35-119-77-63-85(105)99(75)89(91)87(77)71(67)61-79(91)97)25-33-107-37-39-109-41-43-111-45-47-113-49-51-115-53-55-117-57-58-118-56-54-116-52-50-114-48-46-112-44-42-110-40-38-108-34-26-82(102)94-30-16-12-8-4-2-6-10-14-18-84(104)96-70-20-22-76-74(60-70)92-28-32-98-66-68-24-36-120-78-64-86(106)100(76)90(92)88(78)72(68)62-80(92)98/h19-24,59-60,71-72,77-80,87-90H,1-18,25-58,61-66H2,(H,93,101)(H,94,102)(H,95,103)(H,96,104)/t71-,72-,77-,78-,79-,80-,87-,88-,89-,90-,91+,92+/m0/s1

Standard InChI Key:  KBMXWRQHIYJAPJ-SBTVUUJFSA-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: 1676.15

Molecular Weight (Monoisotopic): 1675.0027

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