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3-Oxo-Olean-12-en-29-oic acid N,N-Diethylamide ID: ALA494445
PubChem CID: 10577619
Max Phase: Preclinical
Molecular Formula: C34H55NO2
Molecular Weight: 509.82
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CCN(CC)C(=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/c1-10-35(11-2)28(37)31(6)19-18-30(5)20-21-33(8)23(24(30)22-31)12-13-26-32(7)16-15-27(36)29(3,4)25(32)14-17-34(26,33)9/h12,24-26H,10-11,13-22H2,1-9H3/t24-,25-,26+,30+,31+,32-,33+,34+/m0/s1
Standard InChI Key: UZMBNSWBDUIFAJ-BVRPFHMCSA-N
Molfile:
RDKit 2D
40 44 0 0 0 0 0 0 0 0999 V2000
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1.6386 -15.5924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3531 -16.0020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3531 -14.3466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0674 -14.7647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0639 -15.5924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7749 -16.0069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4940 -15.5984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7819 -14.3516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4937 -14.7732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5107 -13.1217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7873 -13.5266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2224 -13.5433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2084 -14.3673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9111 -14.7890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6322 -14.3913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9389 -13.1411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6417 -13.5694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3600 -13.1770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3818 -12.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6790 -11.9267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9545 -12.3206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3531 -13.9830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2170 -12.7247 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2578 -11.2072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0855 -11.2072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4854 -13.9453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0599 -13.9370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9225 -16.0072 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9313 -16.7169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0557 -16.4159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7748 -15.1785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2002 -15.1911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9105 -11.1975 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6645 -10.4933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7590 -16.7169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3329 -11.9093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1605 -11.8995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3158 -10.4759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1434 -10.4660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8 10 1 0
9 10 1 0
3 6 1 0
5 4 1 0
17 22 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
5 6 1 0
18 23 1 1
17 24 1 1
9 12 1 0
21 25 1 1
10 14 1 0
21 26 1 0
13 11 2 0
10 27 1 1
11 12 1 0
5 28 1 1
13 14 1 0
2 29 2 0
1 2 1 0
3 30 1 0
1 4 1 0
6 31 1 6
2 3 1 0
9 32 1 6
5 9 1 0
14 33 1 6
13 17 1 0
14 15 1 0
26 34 1 0
26 35 2 0
15 16 1 0
3 36 1 0
16 18 1 0
34 37 1 0
17 18 1 0
37 38 1 0
6 7 1 0
34 39 1 0
7 8 1 0
39 40 1 0
M END Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 509.82Molecular Weight (Monoisotopic): 509.4233AlogP: 8.23#Rotatable Bonds: 3Polar Surface Area: 37.38Molecular Species: NEUTRALHBA: 2HBD: ┄#RO5 Violations: 2HBA (Lipinski): 3HBD (Lipinski): ┄#RO5 Violations (Lipinski): 2CX Acidic pKa: ┄CX Basic pKa: 0.58CX LogP: 7.51CX LogD: 7.51Aromatic Rings: ┄Heavy Atoms: 37QED Weighted: 0.36Np Likeness Score: 2.48
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 ]