ID: ALA3605353

Max Phase: Preclinical

Molecular Formula: C28H26N4

Molecular Weight: 418.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  c1ccc2c(c1)c1cnccc1n2CCCCCCn1c2ccccc2c2cnccc21

Standard InChI:  InChI=1S/C28H26N4/c1(7-17-31-25-11-5-3-9-21(25)23-19-29-15-13-27(23)31)2-8-18-32-26-12-6-4-10-22(26)24-20-30-16-14-28(24)32/h3-6,9-16,19-20H,1-2,7-8,17-18H2

Standard InChI Key:  OPFRBMAAOMJVSP-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: 418.54

Molecular Weight (Monoisotopic): 418.2157

AlogP: 6.95

#Rotatable Bonds: 7

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: 7.94

CX LogP: 5.49

CX LogD: 4.76

Aromatic Rings: 6

Heavy Atoms: 32

QED Weighted: 0.26

Np Likeness Score: -0.44

References

1. Otto R, Penzis R, Gaube F, Adolph O, Föhr KJ, Warncke P, Robaa D, Appenroth D, Fleck C, Enzensperger C, Lehmann J, Winckler T..  (2015)  Evaluation of Homobivalent Carbolines as Designed Multiple Ligands for the Treatment of Neurodegenerative Disorders.,  58  (16): [PMID:26278660] [10.1021/acs.jmedchem.5b00958]

Source

Source(1):

• Scientific Literature