ID: ALA3092657

Max Phase: Preclinical

Molecular Formula: C40H46N4O6

Molecular Weight: 678.83

Molecule Type: Small molecule

Representations

Canonical SMILES:  C/C=C1\CN2C(=O)[C@]3(c4cc(-c5cc([C@@]67C[C@H]8[C@H]9CO[C@@H]6C[C@H]9/C(=C/C)CN8C7=O)c(N)cc5OC)c(OC)cc4N)C[C@H]2[C@H]2CO[C@@H]3C[C@@H]12

Standard InChI:  InChI=1S/C40H46N4O6/c1-5-19-15-43-31-13-39(37(43)45,35-9-21(19)25(31)17-49-35)27-7-23(33(47-3)11-29(27)41)24-8-28(30(42)12-34(24)48-4)40-14-32-26-18-50-36(40)10-22(26)20(6-2)16-44(32)38(40)46/h5-8,11-12,21-22,25-26,31-32,35-36H,9-10,13-18,41-42H2,1-4H3/b19-5+,20-6+/t21-,22-,25-,26-,31-,32-,35+,36+,39-,40-/m0/s1

Standard InChI Key:  WMPVUMKMYYEBTP-RQHVNVFTSA-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: 678.83

Molecular Weight (Monoisotopic): 678.3417

AlogP: 4.20

#Rotatable Bonds: 5

Polar Surface Area: 129.58

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 3.20

CX LogP: 1.69

CX LogD: 1.69

Aromatic Rings: 2

Heavy Atoms: 50

QED Weighted: 0.36

Np Likeness Score: 1.26

References

1. Qu J, Fang L, Ren XD, Liu Y, Yu SS, Li L, Bao XQ, Zhang D, Li Y, Ma SG..  (2013)  Bisindole alkaloids with neural anti-inflammatory activity from Gelsemium elegans.,  76  (12): [PMID:24256496] [10.1021/np4005536]

Source

Source(1):

• Scientific Literature