ID: ALA3605369

Max Phase: Preclinical

Molecular Formula: C33H44N4

Molecular Weight: 496.74

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN1CCc2c(c3ccccc3n2CCCCCCCCCn2c3c(c4ccccc42)CN(C)CC3)C1

Standard InChI:  InChI=1S/C33H44N4/c1-34-22-18-32-28(24-34)26-14-8-10-16-30(26)36(32)20-12-6-4-3-5-7-13-21-37-31-17-11-9-15-27(31)29-25-35(2)23-19-33(29)37/h8-11,14-17H,3-7,12-13,18-25H2,1-2H3

Standard InChI Key:  UOUFDKZYWIUMHL-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: 496.74

Molecular Weight (Monoisotopic): 496.3566

AlogP: 7.00

#Rotatable Bonds: 10

Polar Surface Area: 16.34

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: 7.46

CX LogP: 6.57

CX LogD: 6.17

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.22

Np Likeness Score: -0.33

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]

2. Schwarthoff S, Tischer N, Sager H, Schätz B, Rohrbach MM, Raztsou I, Robaa D, Gaube F, Arndt HD, Winckler T..  (2021)  Evaluation of γ-carboline-phenothiazine conjugates as simultaneous NMDA receptor blockers and cholinesterase inhibitors.,  46  [PMID:34391122] [10.1016/j.bmc.2021.116355]

Source

Source(1):

• Scientific Literature