ID: ALA4860026

Max Phase: Preclinical

Molecular Formula: C50H56N6O6

Molecular Weight: 837.03

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(CCCCCCC(=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/C50H56N6O6/c57-41(51-29-7-9-35-33(19-29)49-13-15-53-25-27-11-17-61-37-23-43(59)55(35)47(49)45(37)31(27)21-39(49)53)5-3-1-2-4-6-42(58)52-30-8-10-36-34(20-30)50-14-16-54-26-28-12-18-62-38-24-44(60)56(36)48(50)46(38)32(28)22-40(50)54/h7-12,19-20,31-32,37-40,45-48H,1-6,13-18,21-26H2,(H,51,57)(H,52,58)/t31-,32-,37-,38-,39-,40-,45-,46-,47-,48-,49+,50+/m0/s1

Standard InChI Key:  FIDNROXWZXYOPU-LRMVCSOMSA-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: 837.03

Molecular Weight (Monoisotopic): 836.4261

AlogP: 5.42

#Rotatable Bonds: 9

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: 2.15

CX LogD: -1.19

Aromatic Rings: 2

Heavy Atoms: 62

QED Weighted: 0.25

Np Likeness Score: 1.00

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