3-(2-((S)-2-aminopropanoyloxy)ethyl)-1-(5-(2-((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-carbonyloxy)ethylamino)-2,4-dinitrophenoxy)-3-methyltriaz-1-ene 2-oxide

ID: ALA4213037

PubChem CID: 145967229

Max Phase: Preclinical

Molecular Formula: C45H60N8O12

Molecular Weight: 905.02

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@H](N)C(=O)OCCN(C)/[N+]([O-])=N/Oc1cc(NCCOC(=O)[C@]23CCC(C)(C)C[C@H]2[C@H]2C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3)c([N+](=O)[O-])cc1[N+](=O)[O-]

Standard InChI:  InChI=1S/C45H60N8O12/c1-26(47)38(56)63-19-17-50(9)53(62)49-65-33-20-29(30(51(58)59)21-31(33)52(60)61)48-16-18-64-39(57)45-14-12-40(2,3)24-28(45)36-32(54)22-35-42(6)23-27(25-46)37(55)41(4,5)34(42)10-11-43(35,7)44(36,8)13-15-45/h20-23,26,28,34,36,48H,10-19,24,47H2,1-9H3/b53-49-/t26-,28-,34-,36-,42-,43+,44+,45-/m0/s1

Standard InChI Key:  SWIAPPQBZLYKGU-DTWSPVGFSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4213037

   ---

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: 905.02

Molecular Weight (Monoisotopic): 904.4331

AlogP: 6.67

#Rotatable Bonds: 14

Polar Surface Area: 285.76

Molecular Species: ACID

HBA: 16

HBD: 2

#RO5 Violations: 3

HBA (Lipinski): 20

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.00

CX Basic pKa: 7.34

CX LogP: 4.20

CX LogD: 6.19

Aromatic Rings: 1

Heavy Atoms: 65

QED Weighted: 0.05

Np Likeness Score: 0.84

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