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ID: ALA1076623
PubChem CID: 46880585
Max Phase: Preclinical
Molecular Formula: C34H41F2N5O5S
Molecular Weight: 553.72
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@@H](Cc1ccc2nsnc2c1)CN1C[C@@H]2CCCC[C@@H]2[C@H](C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)C1.O=C(O)/C=C/C(=O)O
Standard InChI: InChI=1S/C30H37F2N5OS.C4H4O4/c1-20(14-21-6-9-28-29(15-21)34-39-33-28)17-35-18-22-4-2-3-5-24(22)25(19-35)30(38)37-12-10-36(11-13-37)23-7-8-26(31)27(32)16-23;5-3(6)1-2-4(7)8/h6-9,15-16,20,22,24-25H,2-5,10-14,17-19H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t20-,22-,24-,25+;/m0./s1
Standard InChI Key: IZJQLAVGJBYCQR-BDQNSCOVSA-N
Molfile:
RDKit 2D 50 54 0 0 0 0 0 0 0 0999 V2000 19.4779 -5.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7634 -6.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0491 -5.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3346 -6.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4779 -4.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.1924 -6.1125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3346 -6.9375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6201 -5.7001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0595 -7.9829 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.4806 -7.9901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7698 -7.5731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6825 -6.2910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3867 -6.7267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3631 -7.5529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2149 -7.6345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9151 -8.0660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.2343 -6.8083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8872 -8.8886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5832 -9.3238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3135 -8.9327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.3390 -8.1056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6344 -7.6697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0089 -9.3701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9809 -10.1973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6785 -10.6353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4047 -10.2433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.4289 -9.4128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7347 -8.9827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1104 -6.3319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9587 -6.6858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2580 -6.2480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2159 -7.9005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9404 -7.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5107 -7.4692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5339 -6.6439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7562 -6.3639 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2588 -7.0188 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 9.7186 -7.7007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.0553 -8.8095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4758 -7.1605 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4764 -8.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7587 -9.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7542 -10.0485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4657 -10.4646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1834 -10.0579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1896 -9.2308 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0428 -9.6319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1902 -8.3983 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 21.1574 -9.0233 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 21.1085 -10.6798 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 1 5 2 0 1 6 1 0 2 3 2 0 3 4 1 0 4 7 2 0 4 8 1 0 28 23 1 0 20 23 1 0 16 18 1 0 13 29 1 6 12 30 1 0 12 13 1 0 30 31 2 0 31 35 1 0 9 11 1 0 34 32 1 0 13 14 1 0 32 33 2 0 33 30 1 0 34 35 1 0 14 9 1 0 16 22 1 0 18 19 1 0 19 20 1 0 20 21 1 0 35 36 2 0 36 37 1 0 37 38 1 0 38 34 2 0 42 39 1 0 21 22 1 0 41 10 1 0 10 40 1 6 41 42 1 0 10 15 1 0 23 24 2 0 10 11 1 0 24 25 1 0 15 16 1 0 25 26 2 0 41 46 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 9 39 1 0 42 47 1 6 26 27 1 0 41 48 1 6 15 17 2 0 27 49 1 0 27 28 2 0 26 50 1 0 M END
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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 |
Molecular Weight: 553.72 | Molecular Weight (Monoisotopic): 553.2687 | AlogP: 5.24 | #Rotatable Bonds: 6 |
Polar Surface Area: 52.57 | Molecular Species: BASE | HBA: 6 | HBD: ┄ |
#RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 2 |
CX Acidic pKa: ┄ | CX Basic pKa: 10.59 | CX LogP: 6.13 | CX LogD: 3.11 |
Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.42 | Np Likeness Score: -1.28 |
1. Troxler T, Hurth K, Schuh KH, Schoeffter P, Langenegger D, Enz A, Hoyer D.. (2010) Decahydroisoquinoline derivatives as novel non-peptidic, potent and subtype-selective somatostatin sst(3) receptor antagonists., 20 (5): [PMID:20137944] [10.1016/j.bmcl.2010.01.063] |
Source(1):