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

ID: ALA455762

PubChem CID: 44566378

Max Phase: Preclinical

Molecular Formula: C37H53NO3

Molecular Weight: 559.84

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)/C(=N\OCc2ccccc2)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/C37H53NO3/c1-32(2)28-15-18-37(7)29(35(28,5)17-16-30(32)38-41-24-25-11-9-8-10-12-25)14-13-26-27-23-34(4,31(39)40)20-19-33(27,3)21-22-36(26,37)6/h8-13,27-29H,14-24H2,1-7H3,(H,39,40)/b38-30-/t27-,28-,29+,33+,34+,35-,36+,37+/m0/s1

Standard InChI Key:  XXJSDGVUWBDUDZ-KVEBJDLGSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA455762

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

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: 559.84

Molecular Weight (Monoisotopic): 559.4025

AlogP: 9.45

#Rotatable Bonds: 4

Polar Surface Area: 58.89

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.63

CX Basic pKa: 3.26

CX LogP: 9.10

CX LogD: 6.56

Aromatic Rings: 1

Heavy Atoms: 41

QED Weighted: 0.30

Np Likeness Score: 2.33

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