ID: ALA4790598

Max Phase: Preclinical

Molecular Formula: C35H38N2O5S

Molecular Weight: 598.77

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1C(Cc1cc(cs1)Oc1ccc(cc1)CC3N(C)CC2)N(C)CC4

Standard InChI:  InChI=1S/C35H38N2O5S/c1-36-12-10-22-15-30(38-3)31-19-27(22)28(36)14-21-6-8-24(9-7-21)41-25-17-26(43-20-25)18-29-33-23(11-13-37(29)2)16-32(39-4)34(40-5)35(33)42-31/h6-9,15-17,19-20,28-29H,10-14,18H2,1-5H3

Standard InChI Key:  HWSAYCQUVTUTHZ-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: 598.77

Molecular Weight (Monoisotopic): 598.2501

AlogP: 7.22

#Rotatable Bonds: 3

Polar Surface Area: 52.63

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 8.32

CX LogP: 6.55

CX LogD: 5.21

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.25

Np Likeness Score: 1.40

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