3-Oxo-Olean-12-en-29-oic acid amide

ID: ALA491485

PubChem CID: 10766120

Max Phase: Preclinical

Molecular Formula: C30H47NO2

Molecular Weight: 453.71

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)C(=O)CC[C@]2(C)[C@H]3CC=C4[C@@H]5C[C@](C)(C(N)=O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12

Standard InChI:  InChI=1S/C30H47NO2/c1-25(2)21-10-13-30(7)22(28(21,5)12-11-23(25)32)9-8-19-20-18-27(4,24(31)33)15-14-26(20,3)16-17-29(19,30)6/h8,20-22H,9-18H2,1-7H3,(H2,31,33)/t20-,21-,22+,26+,27+,28-,29+,30+/m0/s1

Standard InChI Key:  MWFPSTQGLCPDBV-FUQFICMISA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA491485

   (2R,4aS,6aR,6aS,6bR,8aR,12aR,14bR)-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: 453.71

Molecular Weight (Monoisotopic): 453.3607

AlogP: 6.84

#Rotatable Bonds: 1

Polar Surface Area: 60.16

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.35

CX LogD: 6.35

Aromatic Rings: ┄

Heavy Atoms: 33

QED Weighted: 0.44

Np Likeness Score: 3.01

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