ID: ALA5280311

Max Phase: Preclinical

Molecular Formula: C40H42N4O4

Molecular Weight: 642.80

Representations

Canonical SMILES:  CC(C)(C)OC(=O)n1cc(C/C=C(\c2cn(C(=O)OC(C)(C)C)c3ccccc23)C2NCCc3c2[nH]c2ccccc32)c2ccccc21

Standard InChI:  InChI=1S/C40H42N4O4/c1-39(2,3)47-37(45)43-23-25(26-13-8-11-17-33(26)43)19-20-29(35-36-30(21-22-41-35)27-14-7-10-16-32(27)42-36)31-24-44(38(46)48-40(4,5)6)34-18-12-9-15-28(31)34/h7-18,20,23-24,35,41-42H,19,21-22H2,1-6H3/b29-20+

Standard InChI Key:  UDPCYDLSJQNGHX-ZTKZIYFRSA-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: 642.80

Molecular Weight (Monoisotopic): 642.3206

AlogP: 9.16

#Rotatable Bonds: 4

Polar Surface Area: 90.28

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 8.48

CX LogP: 8.05

CX LogD: 6.93

Aromatic Rings: 6

Heavy Atoms: 48

QED Weighted: 0.20

Np Likeness Score: 0.00

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