ID: ALA5273904

Max Phase: Preclinical

Molecular Formula: C29H31N3O

Molecular Weight: 437.59

Representations

Canonical SMILES:  CCN1CCc2c(c3cc(C)ccc3n2CC(O)Cn2c3ccccc3c3ccccc32)C1

Standard InChI:  InChI=1S/C29H31N3O/c1-3-30-15-14-29-25(19-30)24-16-20(2)12-13-28(24)32(29)18-21(33)17-31-26-10-6-4-8-22(26)23-9-5-7-11-27(23)31/h4-13,16,21,33H,3,14-15,17-19H2,1-2H3

Standard InChI Key:  RYUQBOMKRRQWAF-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 437.59

Molecular Weight (Monoisotopic): 437.2467

AlogP: 5.50

#Rotatable Bonds: 5

Polar Surface Area: 33.33

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 7.34

CX LogP: 5.35

CX LogD: 5.08

Aromatic Rings: 5

Heavy Atoms: 33

QED Weighted: 0.39

Np Likeness Score: -0.72

References

1. Dai J, Dan W, Zhang Y, Wang J..  (2018)  Recent developments on synthesis and biological activities of γ-carboline.,  157  [PMID:30103193] [10.1016/j.ejmech.2018.08.015]

Source

Source(1):

• Scientific Literature