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ID: ALA1981054
Max Phase: Preclinical
Molecular Formula: C22H26N4O4S3
Molecular Weight: 506.68
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@@H](c3ccccc3)N3CSC(=S)N(C(C)C)C3)C2SC1
Standard InChI: InChI=1S/C22H26N4O4S3/c1-12(2)25-10-24(11-33-22(25)31)17(14-7-5-4-6-8-14)18(27)23-15-19(28)26-16(21(29)30)13(3)9-32-20(15)26/h4-8,12,15,17,20H,9-11H2,1-3H3,(H,23,27)(H,29,30)/t15-,17-,20?/m1/s1
Standard InChI Key: AXUHBKPZJHTHPF-LSOHHRALSA-N
Associated Targets(Human)
SN12C 47755 Activities
NCI-H23 49055 Activities
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UO-31 46270 Activities
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ACHN 49357 Activities
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HL-60 67320 Activities
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HOP-92 41141 Activities
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SF-539 44845 Activities
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SK-MEL-5 47095 Activities
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Malme-3M 44254 Activities
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A498 42825 Activities
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K562 73714 Activities
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OVCAR-3 48710 Activities
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MOLT-4 49676 Activities
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HOP-62 47048 Activities
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U-251 51189 Activities
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OVCAR-8 47708 Activities
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OVCAR-5 45555 Activities
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SNB-19 46794 Activities
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DMS-273 14108 Activities
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M19-MEL 15326 Activities
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TK-10 45540 Activities
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NCI-H522 44358 Activities
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M14 47487 Activities
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XF498 12972 Activities
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KM12 47707 Activities
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NCI-H322M 45589 Activities
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RPMI-8226 44974 Activities
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OVCAR-4 44535 Activities
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LOX IMVI 44321 Activities
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SK-MEL-2 46422 Activities
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KM-20L2 14967 Activities
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SNB-75 44215 Activities
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HCT-15 51914 Activities
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HCT-116 91556 Activities
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EKVX 44102 Activities
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LXFL 529 14112 Activities
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SK-OV-3 52876 Activities
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NCI-H460 60772 Activities
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UACC-62 47335 Activities
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CAKI-1 44928 Activities
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IGROV-1 47897 Activities
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SF-295 48000 Activities
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UACC-257 46019 Activities
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786-0 47912 Activities
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SNB-78 14240 Activities
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CCRF-CEM 65223 Activities
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DLD-1 17511 Activities
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SK-MEL-28 48833 Activities
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HT-29 80576 Activities
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COLO 205 50209 Activities
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HOP-18 11577 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
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 506.68 | Molecular Weight (Monoisotopic): 506.1116 | AlogP: 2.45 | #Rotatable Bonds: 6 |
| Polar Surface Area: 93.19 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.45 | CX Basic pKa: 2.18 | CX LogP: 2.57 | CX LogD: -0.60 |
| Aromatic Rings: 1 | Heavy Atoms: 33 | QED Weighted: 0.45 | Np Likeness Score: -0.47 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):