3-Oximo-olean-12-en-29-oic acid

ID: ALA490347

Max Phase: Preclinical

Molecular Formula: C30H47NO3

Molecular Weight: 469.71

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C30H47NO3/c1-25(2)21-10-13-30(7)22(28(21,5)12-11-23(25)31-34)9-8-19-20-18-27(4,24(32)33)15-14-26(20,3)16-17-29(19,30)6/h8,20-22,34H,9-18H2,1-7H3,(H,32,33)/b31-23-/t20-,21-,22+,26+,27+,28-,29+,30+/m0/s1

Standard InChI Key:  RLZCOBFZPKISJW-MELGGVAUSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA490347

   ---

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: 469.71

Molecular Weight (Monoisotopic): 469.3556

AlogP: 7.70

#Rotatable Bonds: 1

Polar Surface Area: 69.89

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.62

CX Basic pKa: 2.45

CX LogP: 7.17

CX LogD: 4.45

Aromatic Rings: ┄

Heavy Atoms: 34

QED Weighted: 0.23

Np Likeness Score: 2.98

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