ID: ALA4070476

Max Phase: Preclinical

Molecular Formula: C20H25BrN4O

Molecular Weight: 337.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  COCCN1C(C)=[N+](Cc2cnccn2)C2Cc3ccccc3CC21.[Br-]

Standard InChI:  InChI=1S/C20H25N4O.BrH/c1-15-23(9-10-25-2)19-11-16-5-3-4-6-17(16)12-20(19)24(15)14-18-13-21-7-8-22-18;/h3-8,13,19-20H,9-12,14H2,1-2H3;1H/q+1;/p-1

Standard InChI Key:  IYIJEOSZCHEQJD-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: 337.45

Molecular Weight (Monoisotopic): 337.2023

AlogP: 1.91

#Rotatable Bonds: 5

Polar Surface Area: 41.26

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: -2.39

CX LogD: -2.39

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.78

Np Likeness Score: -0.62

References

1. Zhang B, Wang N, Zhang C, Gao C, Zhang W, Chen K, Wu W, Chen Y, Tan C, Liu F, Jiang Y..  (2017)  Novel multi-substituted benzyl acridone derivatives as survivin inhibitors for hepatocellular carcinoma treatment.,  129  [PMID:28237663] [10.1016/j.ejmech.2017.02.027]

Source

Source(1):

• Scientific Literature