1'-(2-(5-Methoxy-1H-indol-3-yl)ethyl)-1H'-lup-2-eno-[2,3-d]-[1,2,3]-triazole-20(29)-en-28-ol

ID: ALA4859653

PubChem CID: 164617104

Max Phase: Preclinical

Molecular Formula: C41H58N4O2

Molecular Weight: 638.94

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6nnn(CCc7c[nH]c8ccc(OC)cc78)c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12

Standard InChI:  InChI=1S/C41H58N4O2/c1-25(2)28-13-17-41(24-46)19-18-39(6)30(35(28)41)10-12-34-38(5)22-32-36(37(3,4)33(38)14-16-40(34,39)7)45(44-43-32)20-15-26-23-42-31-11-9-27(47-8)21-29(26)31/h9,11,21,23,28,30,33-35,42,46H,1,10,12-20,22,24H2,2-8H3/t28-,30+,33-,34+,35+,38-,39+,40+,41+/m0/s1

Standard InChI Key:  HLLCCXXQEBLPPH-UCPOCXBJSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4859653

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 638.94

Molecular Weight (Monoisotopic): 638.4560

AlogP: 8.67

#Rotatable Bonds: 6

Polar Surface Area: 75.96

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 0.65

CX LogP: 7.95

CX LogD: 7.95

Aromatic Rings: 3

Heavy Atoms: 47

QED Weighted: 0.27

Np Likeness Score: 1.56

References

1. Wang R, Li Y, Hu H, Persoons L, Daelemans D, De Jonghe S, Luyten W, Krasniqi B, Dehaen W..  (2021)  Antibacterial and antitumoral properties of 1,2,3-triazolo fused triterpenes and their mechanism of inhibiting the proliferation of HL-60 cells.,  224  [PMID:34352711] [10.1016/j.ejmech.2021.113727]

Source

Source(1):

• Scientific Literature