ID: ALA5171833

Max Phase: Preclinical

Molecular Formula: C36H33ClN2O4

Molecular Weight: 557.67

Representations

Canonical SMILES:  COc1cc2cc3[n+](cc2cc1OCCCCCn1c2ccccc2c2ccccc21)-c1cc2c(cc1CC3)OCO2.[Cl-]

Standard InChI:  InChI=1S/C36H33N2O4.ClH/c1-39-33-19-25-17-27-14-13-24-18-35-36(42-23-41-35)21-32(24)38(27)22-26(25)20-34(33)40-16-8-2-7-15-37-30-11-5-3-9-28(30)29-10-4-6-12-31(29)37;/h3-6,9-12,17-22H,2,7-8,13-16,23H2,1H3;1H/q+1;/p-1

Standard InChI Key:  NULZRJCQEMRCCX-UHFFFAOYSA-M

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 557.67

Molecular Weight (Monoisotopic): 557.2435

AlogP: 7.31

#Rotatable Bonds: 8

Polar Surface Area: 45.73

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.29

CX LogD: 4.29

Aromatic Rings: 6

Heavy Atoms: 42

QED Weighted: 0.15

Np Likeness Score: 0.05

References

1. Wang G, Sun S, Guo H..  (2022)  Current status of carbazole hybrids as anticancer agents.,  229  [PMID:34838335] [10.1016/j.ejmech.2021.113999]

Source

Source(1):

• Scientific Literature