ent-6beta,7beta-dihydroxy-(14beta-O-(O2-methoxyacyl-1-(morpholin-1-yl)diazen-1-ium-1,2-diolate)butyryl)-1,15-dioxo-7,20-epoxy-16-kaurene

ID: ALA4745059

PubChem CID: 162649154

Max Phase: Preclinical

Molecular Formula: C30H41N3O12

Molecular Weight: 635.67

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=C1C(=O)[C@]23[C@H](OC(=O)CCCC(=O)OCO/N=[N+](\[O-])N4CCOCC4)[C@H]1CC[C@H]2[C@@]12CO[C@@]3(O)[C@@H](O)[C@@H]1C(C)(C)CCC2=O

Standard InChI:  InChI=1S/C30H41N3O12/c1-17-18-7-8-19-28-15-43-30(39,25(38)23(28)27(2,3)10-9-20(28)34)29(19,24(17)37)26(18)45-22(36)6-4-5-21(35)42-16-44-31-33(40)32-11-13-41-14-12-32/h18-19,23,25-26,38-39H,1,4-16H2,2-3H3/b33-31-/t18-,19-,23+,25-,26+,28+,29-,30-/m0/s1

Standard InChI Key:  ZQOCHYQFEVCZFG-XNZNWGJOSA-N

Molfile:  

 
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M  CHG  2  41   1  43  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4745059

   ---

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: 635.67

Molecular Weight (Monoisotopic): 635.2690

AlogP: 0.95

#Rotatable Bonds: 9

Polar Surface Area: 196.56

Molecular Species: ACID

HBA: 13

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.92

CX Basic pKa: ┄

CX LogP: -1.31

CX LogD: 0.71

Aromatic Rings: ┄

Heavy Atoms: 45

QED Weighted: 0.07

Np Likeness Score: 2.10

References

1. Xu S,Wang G,Lin Y,Zhang Y,Pei L,Yao H,Hu M,Qiu Y,Huang Z,Zhang Y,Xu J.  (2016)  Novel anticancer oridonin derivatives possessing a diazen-1-ium-1,2-diolate nitric oxide donor moiety: Design, synthesis, biological evaluation and nitric oxide release studies.,  26  (12.0): [PMID:27158140] [10.1016/j.bmcl.2016.04.068]

Source

Source(1):

• Scientific Literature