ID: ALA4090327

Max Phase: Preclinical

Molecular Formula: C29H26BrClN2O4

Molecular Weight: 501.99

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(C(=O)C[n+]2ccc3c4ccccc4n(Cc4ccc(Cl)cc4)c3c2)cc(OC)c1OC.[Br-]

Standard InChI:  InChI=1S/C29H26ClN2O4.BrH/c1-34-27-14-20(15-28(35-2)29(27)36-3)26(33)18-31-13-12-23-22-6-4-5-7-24(22)32(25(23)17-31)16-19-8-10-21(30)11-9-19;/h4-15,17H,16,18H2,1-3H3;1H/q+1;/p-1

Standard InChI Key:  QURFTFJDCXOERE-UHFFFAOYSA-M

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: 501.99

Molecular Weight (Monoisotopic): 501.1576

AlogP: 5.69

#Rotatable Bonds: 8

Polar Surface Area: 53.57

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: 1.24

CX LogD: 1.24

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.20

Np Likeness Score: -0.45

References

1. Venkataramana Reddy PO, Mishra S, Tantak MP, Nikhil K, Sadana R, Shah K, Kumar D..  (2017)  Design, synthesis and in vitro cytotoxicity studies of novel β-carbolinium bromides.,  27  (6): [PMID:28254167] [10.1016/j.bmcl.2017.02.010]

Source

Source(1):

• Scientific Literature