Victorin D

ID: ALA2289056

PubChem CID: 76323915

Max Phase: Preclinical

Molecular Formula: C31H45Cl3N6O12

Molecular Weight: 800.09

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)C1OC2=C(CC(C(=O)O)NC(=O)/C(=C/Cl)NC(=O)C1NC(=O)C(NC(=O)C(CC(C)C(Cl)Cl)NC(=O)C(O)O)C(O)CCCN)C(=O)CC2

Standard InChI:  InChI=1S/C31H45Cl3N6O12/c1-12(2)23-22(28(46)38-17(11-32)26(44)37-16(30(48)49)10-14-18(41)6-7-20(14)52-23)40-27(45)21(19(42)5-4-8-35)39-25(43)15(9-13(3)24(33)34)36-29(47)31(50)51/h11-13,15-16,19,21-24,31,42,50-51H,4-10,35H2,1-3H3,(H,36,47)(H,37,44)(H,38,46)(H,39,43)(H,40,45)(H,48,49)/b17-11-

Standard InChI Key:  YTVZGOJWFDPCMG-BOPFTXTBSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2289056

   VICTORIN D

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 800.09

Molecular Weight (Monoisotopic): 798.2161

AlogP: -1.49

#Rotatable Bonds: 15

Polar Surface Area: 295.81

Molecular Species: ZWITTERION

HBA: 12

HBD: 10

#RO5 Violations: 3

HBA (Lipinski): 18

HBD (Lipinski): 11

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.83

CX Basic pKa: 9.86

CX LogP: -4.74

CX LogD: -4.74

Aromatic Rings: ┄

Heavy Atoms: 52

QED Weighted: 0.05

Np Likeness Score: 1.11

References

1. MIYAGAWA H, ISHIHARA A, KUWAHARA Y, UENO T, MAYAMA S.  (1996)  Comparative Studies of Elicitors That Induce Phytoalexin in Oats,  21  (2): [10.1584/jpestics.21.203]

Source

Source(1):

• Scientific Literature