3-Oxo-Olean-12-en-29-oic acid N,N-Diethylamide

ID: ALA494445

PubChem CID: 10577619

Max Phase: Preclinical

Molecular Formula: C34H55NO2

Molecular Weight: 509.82

Molecule Type: Small molecule

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  CCN(CC)C(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1

Standard InChI:  InChI=1S/C34H55NO2/c1-10-35(11-2)28(37)31(6)19-18-30(5)20-21-33(8)23(24(30)22-31)12-13-26-32(7)16-15-27(36)29(3,4)25(32)14-17-34(26,33)9/h12,24-26H,10-11,13-22H2,1-9H3/t24-,25-,26+,30+,31+,32-,33+,34+/m0/s1

Standard InChI Key:  UZMBNSWBDUIFAJ-BVRPFHMCSA-N

Molfile:  

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M  END

Associated Targets(non-human)

Polb DNA polymerase beta (216 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 509.82Molecular Weight (Monoisotopic): 509.4233AlogP: 8.23#Rotatable Bonds: 3
Polar Surface Area: 37.38Molecular Species: NEUTRALHBA: 2HBD:
#RO5 Violations: 2HBA (Lipinski): 3HBD (Lipinski): #RO5 Violations (Lipinski): 2
CX Acidic pKa: CX Basic pKa: 0.58CX LogP: 7.51CX LogD: 7.51
Aromatic Rings: Heavy Atoms: 37QED Weighted: 0.36Np Likeness Score: 2.48

References

1. Sun DA, Starck SR, Locke EP, Hecht SM..  (1999)  DNA polymerase beta inhibitors from Sandoricum koetjape.,  62  (8): [PMID:10479314] [10.1021/np990104r]

Source