ID: ALA1831008

Max Phase: Preclinical

Molecular Formula: C25H30ClFN4

Molecular Weight: 404.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCN(CC)CCNCc1nccc2c3ccccc3n(Cc3ccc(F)cc3)c12.Cl

Standard InChI:  InChI=1S/C25H29FN4.ClH/c1-3-29(4-2)16-15-27-17-23-25-22(13-14-28-23)21-7-5-6-8-24(21)30(25)18-19-9-11-20(26)12-10-19;/h5-14,27H,3-4,15-18H2,1-2H3;1H

Standard InChI Key:  FNLNNVJUPXZTDH-UHFFFAOYSA-N

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: 404.53

Molecular Weight (Monoisotopic): 404.2376

AlogP: 4.81

#Rotatable Bonds: 9

Polar Surface Area: 33.09

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.98

CX LogP: 4.34

CX LogD: 2.75

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.41

Np Likeness Score: -1.22

References

1. Chen Z, Cao R, Shi B, Guo L, Sun J, Ma Q, Fan W, Song H..  (2011)  Synthesis and biological evaluation of 1,9-disubstituted β-carbolines as potent DNA intercalating and cytotoxic agents.,  46  (10): [PMID:21875764] [10.1016/j.ejmech.2011.08.027]

Source

Source(1):

• Scientific Literature