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11alpha-(4-(2-dimethylaminoacetamido)benzoyl)oxy-3,17beta-dihydroxyestra-1,3,5(10)-triene ID: ALA4159287
PubChem CID: 145960105
Max Phase: Preclinical
Molecular Formula: C29H36N2O5
Molecular Weight: 492.62
Molecule Type: Small molecule
This compound is available for customization.
Associated Items:
Names and Identifiers Canonical SMILES: CN(C)CC(=O)Nc1ccc(C(=O)O[C@@H]2C[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]3CCc4cc(O)ccc4[C@H]32)cc1
Standard InChI: InChI=1S/C29H36N2O5/c1-29-15-24(36-28(35)17-4-7-19(8-5-17)30-26(34)16-31(2)3)27-21-11-9-20(32)14-18(21)6-10-22(27)23(29)12-13-25(29)33/h4-5,7-9,11,14,22-25,27,32-33H,6,10,12-13,15-16H2,1-3H3,(H,30,34)/t22-,23-,24+,25-,27+,29-/m0/s1
Standard InChI Key: CVCPVMKBXMEWBR-WGNSLHQYSA-N
Molfile:
RDKit 2D
39 43 0 0 0 0 0 0 0 0999 V2000
20.2977 -20.0418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2895 -20.8590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5796 -21.2594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8738 -20.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1681 -21.2552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1598 -22.0724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5920 -19.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8779 -20.0294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.5837 -22.0765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0654 -21.1108 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4540 -20.8466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0778 -19.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8738 -22.4851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4623 -22.4851 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5524 -20.4545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7483 -22.0765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7483 -21.2594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.2895 -19.2246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
21.3295 -19.0141 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.0425 -22.4851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.5713 -20.4422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
18.8656 -21.6638 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
20.2895 -21.6680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
18.1721 -19.6177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.1757 -18.8005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.4698 -18.3888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8852 -18.3951 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.4754 -17.5725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7704 -17.1609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0599 -17.5664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0588 -18.3878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7645 -18.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3534 -17.1556 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.3560 -16.3384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6495 -15.9276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.0650 -15.9320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.0675 -15.1148 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.3611 -14.7040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7765 -14.7084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
3 2 1 0
4 8 1 0
5 4 1 0
6 5 2 0
7 1 1 0
8 7 1 0
9 3 1 0
10 2 1 0
11 5 1 0
12 1 1 0
13 9 1 0
14 6 1 0
15 12 1 0
16 17 1 0
17 11 2 0
1 18 1 1
12 19 1 1
20 16 1 0
3 21 1 1
4 22 1 6
2 23 1 6
10 15 1 0
3 4 1 0
6 13 1 0
14 16 2 0
8 24 1 6
24 25 1 0
25 26 1 0
25 27 2 0
26 28 2 0
28 29 1 0
29 30 2 0
30 31 1 0
31 32 2 0
32 26 1 0
30 33 1 0
33 34 1 0
34 35 2 0
34 36 1 0
36 37 1 0
37 38 1 0
37 39 1 0
M END Associated Targets(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: 492.62Molecular Weight (Monoisotopic): 492.2624AlogP: 3.94#Rotatable Bonds: 5Polar Surface Area: 99.10Molecular Species: NEUTRALHBA: 6HBD: 3#RO5 Violations: ┄HBA (Lipinski): 7HBD (Lipinski): 3#RO5 Violations (Lipinski): ┄CX Acidic pKa: 9.59CX Basic pKa: 7.11CX LogP: 4.06CX LogD: 3.88Aromatic Rings: 2Heavy Atoms: 36QED Weighted: 0.55Np Likeness Score: 0.87
References 1. Lao K, Wang Y, Chen M, Zhang J, You Q, Xiang H.. (2017) Design, synthesis and biological evaluation of novel 2-methoxyestradiol analogs as dual selective estrogen receptor modulators (SERMs) and antiangiogenic agents., 139 [PMID:28810190 ] [10.1016/j.ejmech.2017.08.016 ]