ID: ALA3605370

Max Phase: Preclinical

Molecular Formula: C35H48N4O2

Molecular Weight: 556.80

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc2c(c1)c1c(n2CCCCCCCCCn2c3c(c4cc(OC)ccc42)CN(C)CC3)CCN(C)C1

Standard InChI:  InChI=1S/C35H48N4O2/c1-36-20-16-34-30(24-36)28-22-26(40-3)12-14-32(28)38(34)18-10-8-6-5-7-9-11-19-39-33-15-13-27(41-4)23-29(33)31-25-37(2)21-17-35(31)39/h12-15,22-23H,5-11,16-21,24-25H2,1-4H3

Standard InChI Key:  IFDUUTRILGIIKH-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: 556.80

Molecular Weight (Monoisotopic): 556.3777

AlogP: 7.02

#Rotatable Bonds: 12

Polar Surface Area: 34.80

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 7.09

CX LogP: 6.25

CX LogD: 6.06

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.18

Np Likeness Score: -0.34

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