((1R,2R,4aS,5R,8aS)-5-(2-((S)-4-acetoxy-2-oxodihydrofuran-3(2H)-ylidene)ethyl)-2-hydroxy-1,4a-dimethyl-6-methylenedecahydronaphthalen-1-yl)methyl 2-(methyl(7-nitrobenzo[c][1,2,5]oxadiazol-4-yl)amino)acetate

ID: ALA4764693

PubChem CID: 162661692

Max Phase: Preclinical

Molecular Formula: C31H38N4O10

Molecular Weight: 626.66

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=C1CC[C@@H]2[C@](C)(COC(=O)CN(C)c3ccc([N+](=O)[O-])c4nonc34)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1OC(C)=O

Standard InChI:  InChI=1S/C31H38N4O10/c1-17-6-11-24-30(3,20(17)8-7-19-23(44-18(2)36)15-42-29(19)39)13-12-25(37)31(24,4)16-43-26(38)14-34(5)21-9-10-22(35(40)41)28-27(21)32-45-33-28/h7,9-10,20,23-25,37H,1,6,8,11-16H2,2-5H3/b19-7+/t20-,23-,24+,25-,30+,31+/m1/s1

Standard InChI Key:  HQRLZOFUJXQDOA-TXNPGWHDSA-N

Molfile:  

 
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M  CHG  2  29   1  31  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4764693

   ---

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: 626.66

Molecular Weight (Monoisotopic): 626.2588

AlogP: 3.67

#Rotatable Bonds: 9

Polar Surface Area: 184.43

Molecular Species: NEUTRAL

HBA: 13

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.62

CX LogD: 3.62

Aromatic Rings: 2

Heavy Atoms: 45

QED Weighted: 0.11

Np Likeness Score: 1.28

References

1. Ren Y,Kinghorn AD.  (2020)  Development of Potential Antitumor Agents from the Scaffolds of Plant-Derived Terpenoid Lactones.,  63  (24.0): [PMID:33289552] [10.1021/acs.jmedchem.0c01449]

Source

Source(1):

• Scientific Literature