ID: ALA5171537

Max Phase: Preclinical

Molecular Formula: C72H92N8O5

Molecular Weight: 1149.58

Representations

Canonical SMILES:  O[C@H]1CCN[C@]2(C[C@]34CN5CCCC/C=C/CC[C@](O)(C=C(C6=NC=CC7c8ccccc8NC67)[C@@H]3CC5)C4)CC[C@H]1OC13CCCC(CCN1[C@@H]1[C@]4(CN5CCCC/C=C\CC[C@]1(O)C=C(c1nccc6c1[nH]c1ccccc16)[C@@H]4CC5)C3)O2

Standard InChI:  InChI=1S/C72H92N8O5/c81-60-26-36-75-71(45-67-44-68(82)30-13-5-1-3-7-15-37-78(47-67)39-28-56(67)54(42-68)62-64-52(24-34-73-62)50-19-9-11-21-58(50)76-64)33-23-61(60)85-72-32-17-18-49(84-71)27-41-80(72)66-69(46-72)48-79-38-16-8-4-2-6-14-31-70(66,83)43-55(57(69)29-40-79)63-65-53(25-35-74-63)51-20-10-12-22-59(51)77-65/h1-2,5-6,9-12,19-22,24-25,34-35,42-43,49,52,56-57,60-61,64,66,75-77,81-83H,3-4,7-8,13-18,23,26-33,36-41,44-48H2/b5-1+,6-2-/t49?,52?,56-,57-,60-,61+,64?,66+,67+,68-,69-,70-,71+,72?/m0/s1

Standard InChI Key:  SQTUMUCDPKCJBE-SWMFMNTESA-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: 1149.58

Molecular Weight (Monoisotopic): 1148.7191

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Aaghaz S, Sharma K, Jain R, Kamal A..  (2021)  β-Carbolines as potential anticancer agents.,  216  [PMID:33684825] [10.1016/j.ejmech.2021.113321]

Source

Source(1):

• Scientific Literature