ID: ALA4779431

Max Phase: Preclinical

Molecular Formula: C37H39ClN2O5

Molecular Weight: 627.18

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1C(Cc1ccc(Cl)c(c1)Oc1ccc(cc1)CC3N(C)CC2)N(C)CC4

Standard InChI:  InChI=1S/C37H39ClN2O5/c1-39-14-12-24-19-32(41-3)33-21-27(24)29(39)16-22-6-9-26(10-7-22)44-31-18-23(8-11-28(31)38)17-30-35-25(13-15-40(30)2)20-34(42-4)36(43-5)37(35)45-33/h6-11,18-21,29-30H,12-17H2,1-5H3

Standard InChI Key:  CYBHKSCYHANSGU-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: 627.18

Molecular Weight (Monoisotopic): 626.2548

AlogP: 7.81

#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: 8.28

CX LogP: 7.24

CX LogD: 6.00

Aromatic Rings: 4

Heavy Atoms: 45

QED Weighted: 0.23

Np Likeness Score: 1.51

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