ID: ALA5282281

Max Phase: Preclinical

Molecular Formula: C36H44N4O3

Molecular Weight: 580.77

Representations

Canonical SMILES:  Oc1ccc2[nH]c3c(C4=C[C@@]5(O)CC/C=C\CCCCN6CC[C@@H]4[C@@]4(C6)CC67CCC(CCCN6[C@H]45)O7)nccc3c2c1

Standard InChI:  InChI=1S/C36H44N4O3/c41-24-9-10-30-27(20-24)26-12-16-37-31(32(26)38-30)28-21-35(42)14-5-3-1-2-4-6-17-39-19-13-29(28)34(23-39)22-36-15-11-25(43-36)8-7-18-40(36)33(34)35/h1,3,9-10,12,16,20-21,25,29,33,38,41-42H,2,4-8,11,13-15,17-19,22-23H2/b3-1-/t25?,29-,33+,34-,35-,36?/m0/s1

Standard InChI Key:  YFLBQKLEXJGASL-WTWIQLSXSA-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: 580.77

Molecular Weight (Monoisotopic): 580.3413

AlogP: 6.12

#Rotatable Bonds: 1

Polar Surface Area: 84.85

Molecular Species: BASE

HBA: 6

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.35

CX Basic pKa: 10.11

CX LogP: 3.93

CX LogD: 1.81

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.30

Np Likeness Score: 2.26

References

1. Luo B, Song X..  (2021)  A comprehensive overview of β-carbolines and its derivatives as anticancer agents.,  224  [PMID:34332400] [10.1016/j.ejmech.2021.113688]

Source

Source(1):

• Scientific Literature