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(R)-2-tert-Butoxycarbonylamino-3-[5-(4-trifluoromethyl-phenyl)-10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-ylsulfanyl]-propionic acid ID: ALA4778879
PubChem CID: 162661248
Max Phase: Preclinical
Molecular Formula: C30H30F3NO4S
Molecular Weight: 557.63
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: CC(C)(C)OC(=O)N[C@@H](CSC1(c2ccc(C(F)(F)F)cc2)c2ccccc2CCc2ccccc21)C(=O)O
Standard InChI: InChI=1S/C30H30F3NO4S/c1-28(2,3)38-27(37)34-25(26(35)36)18-39-29(21-14-16-22(17-15-21)30(31,32)33)23-10-6-4-8-19(23)12-13-20-9-5-7-11-24(20)29/h4-11,14-17,25H,12-13,18H2,1-3H3,(H,34,37)(H,35,36)/t25-/m0/s1
Standard InChI Key: OYHGBKXEMANJTC-VWLOTQADSA-N
Molfile:
RDKit 2D
39 42 0 0 0 0 0 0 0 0999 V2000
2.5311 -23.2413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5136 -24.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2388 -23.6734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8658 -21.8991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5687 -22.3246 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
6.5896 -21.4998 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
4.2950 -19.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8637 -19.7032 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4.6884 -19.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9299 -17.1819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7507 -17.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5596 -18.6242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4003 -17.8126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6193 -17.5462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9968 -18.0905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1605 -18.9045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9414 -19.1670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2495 -17.8624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0477 -18.6649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6411 -19.2389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4366 -19.0117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6353 -18.2050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0403 -17.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0390 -19.6812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6075 -20.3844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7828 -20.3624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0008 -21.1096 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3895 -19.6371 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3514 -21.0656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2534 -20.4272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6461 -21.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4716 -21.1744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9029 -20.4662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5079 -19.7443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4353 -22.6028 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
2.5693 -21.8129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9626 -22.5380 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7446 -21.7908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7064 -23.2192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0
1 3 1 0
5 4 1 0
4 6 1 0
8 7 1 0
7 9 1 0
10 11 1 0
11 18 1 0
10 13 1 0
19 7 1 0
12 7 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 12 1 0
18 19 2 0
19 20 1 0
20 21 2 0
21 22 1 0
22 23 2 0
23 18 1 0
8 24 1 0
24 25 1 0
25 26 1 0
25 27 1 6
26 28 2 0
26 29 1 0
9 30 2 0
30 31 1 0
31 32 2 0
32 33 1 0
33 34 2 0
34 9 1 0
32 4 1 0
4 35 1 0
27 36 1 0
36 37 1 0
36 38 2 0
37 1 1 0
1 39 1 0
M END Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: 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: 557.63Molecular Weight (Monoisotopic): 557.1848AlogP: 6.81#Rotatable Bonds: 6Polar Surface Area: 75.63Molecular Species: ACIDHBA: 4HBD: 2#RO5 Violations: 2HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski): 2CX Acidic pKa: 3.88CX Basic pKa: ┄CX LogP: 7.64CX LogD: 4.41Aromatic Rings: 3Heavy Atoms: 39QED Weighted: 0.35Np Likeness Score: -0.23
References 1. Fukai R,Ogo N,Ichida T,Yamane M,Sawada JI,Miyoshi N,Murakami H,Asai A. (2021) Design, synthesis, and evaluation of a novel prodrug, a S-trityl--cysteine derivative targeting kinesin spindle protein., 215 [PMID:33640763 ] [10.1016/j.ejmech.2021.113288 ]