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

ID: ALA524160

PubChem CID: 44566379

Max Phase: Preclinical

Molecular Formula: C31H49NO3

Molecular Weight: 483.74

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CO/N=C1/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]2C1(C)C

Standard InChI:  InChI=1S/C31H49NO3/c1-26(2)22-11-14-31(7)23(29(22,5)13-12-24(26)32-35-8)10-9-20-21-19-28(4,25(33)34)16-15-27(21,3)17-18-30(20,31)6/h9,21-23H,10-19H2,1-8H3,(H,33,34)/b32-24-/t21-,22-,23+,27+,28+,29-,30+,31+/m0/s1

Standard InChI Key:  SAJCKHUHILYREB-VMJQRFLMSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA524160

   3-Methyloximo-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: 483.74

Molecular Weight (Monoisotopic): 483.3712

AlogP: 7.88

#Rotatable Bonds: 2

Polar Surface Area: 58.89

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.64

CX Basic pKa: 3.41

CX LogP: 7.35

CX LogD: 4.83

Aromatic Rings: ┄

Heavy Atoms: 35

QED Weighted: 0.32

Np Likeness Score: 2.91

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