NA

ID: ALA4802119

PubChem CID: 162677497

Max Phase: Preclinical

Molecular Formula: C33H43NO4

Molecular Weight: 517.71

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=C[C@@]1(C)C=C(C)[C@@H]2[C@@H]3[C@H](Oc4ccc(cc4)C[C@]4(OC)C[C@H](C(=O)N4)C(=O)[C@H]31)[C@@H]1[C@@H](C)C[C@@H](C)C[C@]12C

Standard InChI:  InChI=1S/C33H43NO4/c1-8-31(5)15-20(4)25-24-27(31)28(35)23-17-33(37-7,34-30(23)36)16-21-9-11-22(12-10-21)38-29(24)26-19(3)13-18(2)14-32(25,26)6/h8-12,15,18-19,23-27,29H,1,13-14,16-17H2,2-7H3,(H,34,36)/t18-,19+,23+,24+,25-,26+,27+,29+,31+,32+,33+/m1/s1

Standard InChI Key:  LCKLFHNMJWXRII-BCGLTIKRSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4802119

   ---

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: 517.71

Molecular Weight (Monoisotopic): 517.3192

AlogP: 5.74

#Rotatable Bonds: 2

Polar Surface Area: 64.63

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.80

CX Basic pKa: ┄

CX LogP: 5.83

CX LogD: 5.83

Aromatic Rings: 1

Heavy Atoms: 38

QED Weighted: 0.40

Np Likeness Score: 2.04

References

1. Ge H,Shi M,Ma M,Lian XY,Zhang Z.  (2021)  Evaluation of the antiproliferative activity of 106 marine microbial metabolites against human lung cancer cells and potential antiproliferative mechanism of purpuride G.,  39  [PMID:33691166] [10.1016/j.bmcl.2021.127915]

Source

Source(1):

• Scientific Literature