ID: ALA4850957

Max Phase: Preclinical

Molecular Formula: C54H64N6O6

Molecular Weight: 893.14

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(CCCCCCCCCCC(=O)Nc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43)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/C54H64N6O6/c61-45(55-33-11-13-39-37(23-33)53-17-19-57-29-31-15-21-65-41-27-47(63)59(39)51(53)49(41)35(31)25-43(53)57)9-7-5-3-1-2-4-6-8-10-46(62)56-34-12-14-40-38(24-34)54-18-20-58-30-32-16-22-66-42-28-48(64)60(40)52(54)50(42)36(32)26-44(54)58/h11-16,23-24,35-36,41-44,49-52H,1-10,17-22,25-30H2,(H,55,61)(H,56,62)/t35-,36-,41-,42-,43-,44-,49-,50-,51-,52-,53+,54+/m0/s1

Standard InChI Key:  NCZVCWOBWGTWOF-WYDIPWKSSA-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: 893.14

Molecular Weight (Monoisotopic): 892.4887

AlogP: 6.98

#Rotatable Bonds: 13

Polar Surface Area: 123.76

Molecular Species: BASE

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 13.92

CX Basic pKa: 9.37

CX LogP: 3.93

CX LogD: 0.59

Aromatic Rings: 2

Heavy Atoms: 66

QED Weighted: 0.16

Np Likeness Score: 0.94

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