3-(2-((S)-2-aminopropanoyloxy)ethyl)-1-(5-(4-((4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,12a,14,14a,14b-octadecahydropicene-4a-carbonyl)piperazin-1-yl)-2,4-dinitrophenoxy)-3-methyltriaz-1-ene 2-oxide

ID: ALA4208122

PubChem CID: 145975012

Max Phase: Preclinical

Molecular Formula: C47H63N9O11

Molecular Weight: 930.07

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@H](N)C(=O)OCCN(C)/[N+]([O-])=N/Oc1cc(N2CCN(C(=O)[C@]34CCC(C)(C)C[C@H]3[C@H]3C(=O)C=C5[C@@]6(C)C=C(C#N)C(=O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4)CC2)c([N+](=O)[O-])cc1[N+](=O)[O-]

Standard InChI:  InChI=1S/C47H63N9O11/c1-28(49)40(59)66-21-20-51(9)56(65)50-67-35-23-31(32(54(61)62)22-33(35)55(63)64)52-16-18-53(19-17-52)41(60)47-14-12-42(2,3)26-30(47)38-34(57)24-37-44(6)25-29(27-48)39(58)43(4,5)36(44)10-11-45(37,7)46(38,8)13-15-47/h22-25,28,30,36,38H,10-21,26,49H2,1-9H3/b56-50-/t28-,30-,36-,38-,44-,45+,46+,47-/m0/s1

Standard InChI Key:  PVFPSXUEANDVSC-PRNNQJOESA-N

Molfile:  

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M  CHG  6   8   1  10  -1  11   1  13  -1  16   1  18  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4208122

   ---

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: 930.07

Molecular Weight (Monoisotopic): 929.4647

AlogP: 6.36

#Rotatable Bonds: 11

Polar Surface Area: 270.98

Molecular Species: ACID

HBA: 15

HBD: 1

#RO5 Violations: 3

HBA (Lipinski): 20

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.11

CX Basic pKa: 7.34

CX LogP: 3.51

CX LogD: 5.50

Aromatic Rings: 1

Heavy Atoms: 67

QED Weighted: 0.08

Np Likeness Score: 0.61

References

1. Kang F, Ai Y, Zhang Y, Huang Z..  (2018)  Design and synthesis of new hybrids from 2-cyano-3,12-dioxooleana- 9-dien-28-oic acid and O2-(2,4-dinitrophenyl) diazeniumdiolate for intervention of drug-resistant lung cancer.,  149  [PMID:29501947] [10.1016/j.ejmech.2018.02.062]

Source

Source(1):

• Scientific Literature