ID: ALA1098470

Max Phase: Preclinical

Molecular Formula: C27H24N4

Molecular Weight: 404.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  c1ccc2c(c1)c1ccncc1n2CCCCCn1c2ccccc2c2ccncc21

Standard InChI:  InChI=1S/C27H24N4/c1(6-16-30-24-10-4-2-8-20(24)22-12-14-28-18-26(22)30)7-17-31-25-11-5-3-9-21(25)23-13-15-29-19-27(23)31/h2-5,8-15,18-19H,1,6-7,16-17H2

Standard InChI Key:  MRZCXQWEBCLSNO-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: 404.52

Molecular Weight (Monoisotopic): 404.2001

AlogP: 6.56

#Rotatable Bonds: 6

Polar Surface Area: 35.64

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 5.46

CX LogP: 5.04

CX LogD: 5.04

Aromatic Rings: 6

Heavy Atoms: 31

QED Weighted: 0.29

Np Likeness Score: -0.43

References

1. Rook Y, Schmidtke KU, Gaube F, Schepmann D, Wünsch B, Heilmann J, Lehmann J, Winckler T..  (2010)  Bivalent beta-carbolines as potential multitarget anti-Alzheimer agents.,  53  (9): [PMID:20361801] [10.1021/jm1000024]

2. Shi B, Cao R, Fan W, Guo L, Ma Q, Chen X, Zhang G, Qiu L, Song H..  (2013)  Design, synthesis and in vitro and in vivo antitumor activities of novel bivalent β-carbolines.,  60  [PMID:23279863] [10.1016/j.ejmech.2012.11.033]

Source

Source(1):

• Scientific Literature