ID: ALA4776592

Max Phase: Preclinical

Molecular Formula: C37H40N2O5

Molecular Weight: 592.74

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1C(Cc1cccc(c1)Oc1ccc(cc1)CC3N(C)CC2)N(C)CC4

Standard InChI:  InChI=1S/C37H40N2O5/c1-38-15-13-25-20-32(40-3)33-22-29(25)30(38)18-23-9-11-27(12-10-23)43-28-8-6-7-24(17-28)19-31-35-26(14-16-39(31)2)21-34(41-4)36(42-5)37(35)44-33/h6-12,17,20-22,30-31H,13-16,18-19H2,1-5H3

Standard InChI Key:  VBRXGEQUDFAEOD-UHFFFAOYSA-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: 592.74

Molecular Weight (Monoisotopic): 592.2937

AlogP: 7.15

#Rotatable Bonds: 3

Polar Surface Area: 52.63

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 8.31

CX LogP: 6.64

CX LogD: 5.32

Aromatic Rings: 4

Heavy Atoms: 44

QED Weighted: 0.25

Np Likeness Score: 1.76

References

1. Schütz R,Müller M,Geisslinger F,Vollmar A,Bartel K,Bracher F.  (2020)  Synthesis, biological evaluation and toxicity of novel tetrandrine analogues.,  207  [PMID:32942071] [10.1016/j.ejmech.2020.112810]

2. Schütz R,Müller M,Geisslinger F,Vollmar A,Bartel K,Bracher F.  (2020)  Synthesis, biological evaluation and toxicity of novel tetrandrine analogues.,  207  [PMID:32942071] [10.1016/j.ejmech.2020.112810]

Source

Source(1):

• Scientific Literature