(3R,5aS,6R,8aS,9R,10S,12R,12aR)-3,6,9-trimethyldecahydro-12H-3,12-epoxy[1,2]dioxepino[4,3-i]isochromen-10-yl 5-(((1-((2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-3-yl)-1H-1,2,3-triazol-4-yl)methyl)amino)-5-oxopentanoate

ID: ALA5269035

Chembl Id: CHEMBL5269035

Max Phase: Preclinical

Molecular Formula: C33H46N6O11

Molecular Weight: 702.76

Names and Identifiers

Canonical SMILES:  Cc1cn([C@H]2C[C@H](n3cc(CNC(=O)CCCC(=O)O[C@@H]4O[C@@H]5O[C@@]6(C)CC[C@H]7[C@H](C)CC[C@@H]([C@H]4C)[C@@]57OO6)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O

Standard InChI:  InChI=1S/C33H46N6O11/c1-17-8-9-22-19(3)29(47-30-33(22)21(17)10-11-32(4,48-30)49-50-33)46-27(42)7-5-6-25(41)34-13-20-15-39(37-36-20)23-12-26(45-24(23)16-40)38-14-18(2)28(43)35-31(38)44/h14-15,17,19,21-24,26,29-30,40H,5-13,16H2,1-4H3,(H,34,41)(H,35,43,44)/t17-,19-,21+,22+,23+,24-,26-,29-,30-,32-,33-/m1/s1

Standard InChI Key:  PBXFJCHJMYUCGA-IACHSUTPSA-N

Alternative Forms

1. Parent:

   

   ALA5269035

   ---

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: 702.76

Molecular Weight (Monoisotopic): 702.3225

AlogP: 1.50

#Rotatable Bonds: 10

Polar Surface Area: 207.35

Molecular Species: NEUTRAL

HBA: 15

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 17

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.96

CX Basic pKa: 0.03

CX LogP: 2.22

CX LogD: 2.22

Aromatic Rings: 2

Heavy Atoms: 50

QED Weighted: 0.24

Np Likeness Score: 1.30

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