4-(4-pentylphenyl)-1-((3R,5aS,6R,8aS,9S,10S,12R,12aR)-3,6,9-trimethyldecahydro-3H-3,12-epoxy[1,2]dioxepino[4,3-i]isochromen-10-yl)-1H-1,2,3-triazole

ID: ALA5277421

Chembl Id: CHEMBL5277421

Max Phase: Preclinical

Molecular Formula: C28H39N3O4

Molecular Weight: 481.64

Names and Identifiers

Canonical SMILES:  CCCCCc1ccc(-c2cn([C@H]3O[C@@H]4O[C@@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@@H]3C)[C@@]46OO5)nn2)cc1

Standard InChI:  InChI=1S/C28H39N3O4/c1-5-6-7-8-20-10-12-21(13-11-20)24-17-31(30-29-24)25-19(3)23-14-9-18(2)22-15-16-27(4)33-26(32-25)28(22,23)35-34-27/h10-13,17-19,22-23,25-26H,5-9,14-16H2,1-4H3/t18-,19+,22+,23+,25+,26-,27-,28-/m1/s1

Standard InChI Key:  NORKLWJELHZFRV-WATCOQTKSA-N

Alternative Forms

1. Parent:

   

   ALA5277421

   ---

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

Calculated Properties

Molecular Weight: 481.64

Molecular Weight (Monoisotopic): 481.2941

AlogP: 6.06

#Rotatable Bonds: 6

Polar Surface Area: 67.63

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 7.70

CX LogD: 7.70

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.37

Np Likeness Score: 1.44

References

1. Gao F, Sun Z, Kong F, Xiao J..  (2020)  Artemisinin-derived hybrids and their anticancer activity.,  188  [PMID:31945642] [10.1016/j.ejmech.2020.112044]

Source

Source(1):

• Scientific Literature