ID: ALA3605355

Max Phase: Preclinical

Molecular Formula: C30H30N4

Molecular Weight: 446.60

Molecule Type: Small molecule

Representations

Canonical SMILES:  c1ccc2c(c1)c1cnccc1n2CCCCCCCCn1c2ccccc2c2cnccc21

Standard InChI:  InChI=1S/C30H30N4/c1(3-9-19-33-27-13-7-5-11-23(27)25-21-31-17-15-29(25)33)2-4-10-20-34-28-14-8-6-12-24(28)26-22-32-18-16-30(26)34/h5-8,11-18,21-22H,1-4,9-10,19-20H2

Standard InChI Key:  JRWBNECKRJFWHV-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: 446.60

Molecular Weight (Monoisotopic): 446.2470

AlogP: 7.73

#Rotatable Bonds: 9

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: 6.38

CX LogD: 5.65

Aromatic Rings: 6

Heavy Atoms: 34

QED Weighted: 0.21

Np Likeness Score: -0.42

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