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ID: ALA1169468
Max Phase: Preclinical
Molecular Formula: C25H22N2O2S
Molecular Weight: 414.53
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): 2,2'-[1,4-Butanediylbis(Thio)]Bisbenzenamine
Synonyms from Alternative Forms(1):
Canonical SMILES: [3H]C([3H])([3H])N1C(=O)[C@@]2(c3ccccc31)N(C)C[C@@H](c1cccs1)[C@@]21Cc2ccccc2C1=O
Standard InChI: InChI=1S/C25H22N2O2S/c1-26-15-19(21-12-7-13-30-21)24(14-16-8-3-4-9-17(16)22(24)28)25(26)18-10-5-6-11-20(18)27(2)23(25)29/h3-13,19H,14-15H2,1-2H3/t19-,24+,25+/m0/s1/i2T3
Standard InChI Key: BHMALGNTDBPTJQ-WYWSBPTISA-N
Associated Targets(Human)
EKVX 44102 Activities
HOP-62 47048 Activities
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HOP-92 41141 Activities
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NCI-H226 44470 Activities
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NCI-H23 49055 Activities
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NCI-H322M 45589 Activities
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NCI-H460 60772 Activities
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NCI-H522 44358 Activities
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COLO 205 50209 Activities
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HCC 2998 41480 Activities
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HCT-116 91556 Activities
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HCT-15 51914 Activities
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HT-29 80576 Activities
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KM12 47707 Activities
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SW-620 52400 Activities
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BT-549 31254 Activities
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MCF7 126967 Activities
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MDA-MB-231 73002 Activities
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MDA-MB-435 38290 Activities
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NCI/ADR-RES 33767 Activities
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T47D 39041 Activities
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OVCAR-3 48710 Activities
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OVCAR-4 44535 Activities
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OVCAR-5 45555 Activities
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OVCAR-8 47708 Activities
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SK-OV-3 52876 Activities
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CCRF-CEM 65223 Activities
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HL-60(TB) 4309 Activities
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K562 73714 Activities
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MOLT-4 49676 Activities
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RPMI-8226 44974 Activities
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SR 39847 Activities
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786-0 47912 Activities
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A498 42825 Activities
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ACHN 49357 Activities
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CAKI-1 44928 Activities
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SN12C 47755 Activities
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TK-10 45540 Activities
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UO-31 46270 Activities
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LOX IMVI 44321 Activities
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M14 47487 Activities
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Malme-3M 44254 Activities
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SK-MEL-2 46422 Activities
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SK-MEL-28 48833 Activities
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SK-MEL-5 47095 Activities
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UACC-257 46019 Activities
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UACC-62 47335 Activities
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DU-145 51482 Activities
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PC-3 62116 Activities
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SF-268 49410 Activities
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SF-295 48000 Activities
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SF-539 44845 Activities
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SNB-19 46794 Activities
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SNB-75 44215 Activities
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U-251 51189 Activities
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Associated Targets(non-human)
Rattus norvegicus 775804 Activities
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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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
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Properties
| Molecular Weight: 414.53 | Molecular Weight (Monoisotopic): 414.1402 | AlogP: 4.07 | #Rotatable Bonds: 1 |
| Polar Surface Area: 40.62 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.53 | CX LogP: 4.12 | CX LogD: 3.75 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.60 | Np Likeness Score: -0.19 |
References
| 1. Girgis AS.. (2009) Regioselective synthesis of dispiro[1H-indene-2,3'-pyrrolidine-2',3''-[3H]indole]-1,2''(1''H)-diones of potential anti-tumor properties., 44 (1): [PMID:18455272] [10.1016/j.ejmech.2008.03.013] |
| 2. Katritzky AR, Girgis AS, Slavov S, Tala SR, Stoyanova-Slavova I.. (2010) QSAR modeling, synthesis and bioassay of diverse leukemia RPMI-8226 cell line active agents., 45 (11): [PMID:20843586] [10.1016/j.ejmech.2010.08.033] |
Source
Source(1):