3-Oxo-Olean-12-en-29-oic acid N-tert-butylamide

ID: ALA522693

PubChem CID: 10649352

Max Phase: Preclinical

Molecular Formula: C34H55NO2

Molecular Weight: 509.82

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)NC(=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/c1-28(2,3)35-27(37)31(7)18-17-30(6)19-20-33(9)22(23(30)21-31)11-12-25-32(8)15-14-26(36)29(4,5)24(32)13-16-34(25,33)10/h11,23-25H,12-21H2,1-10H3,(H,35,37)/t23-,24-,25+,30+,31+,32-,33+,34+/m0/s1

Standard InChI Key:  JVQWGVXKERTTBS-DPVXMGEMSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA522693

   (2R,4aS,6aR,6aS,6bR,8aR,12aR,14bR)-N-tert-butyl-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-2-carboxamide

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: 509.82

Molecular Weight (Monoisotopic): 509.4233

AlogP: 8.27

#Rotatable Bonds: 1

Polar Surface Area: 46.17

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 0.23

CX LogP: 7.63

CX LogD: 7.63

Aromatic Rings: ┄

Heavy Atoms: 37

QED Weighted: 0.36

Np Likeness Score: 2.59

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

Source(1):

• Scientific Literature