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ID: ALA1985545
Max Phase: Preclinical
Molecular Formula: C13H12BrN3O
Molecular Weight: 306.16
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1=C2C(=O)NN=C2CCN1c1ccc(Br)cc1
Standard InChI: InChI=1S/C13H12BrN3O/c1-8-12-11(15-16-13(12)18)6-7-17(8)10-4-2-9(14)3-5-10/h2-5H,6-7H2,1H3,(H,16,18)
Standard InChI Key: CTRXHSDVFVFXGZ-UHFFFAOYSA-N
Associated Targets(Human)
MDA-N 28205 Activities
NCI-H23 49055 Activities
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SN12C 47755 Activities
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UO-31 46270 Activities
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HOP-92 41141 Activities
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HL-60 67320 Activities
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DU-145 51482 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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MOLT-4 49676 Activities
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NCI/ADR-RES 33767 Activities
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U-251 51189 Activities
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OVCAR-8 47708 Activities
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SNB-19 46794 Activities
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MDA-MB-231 73002 Activities
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TK-10 45540 Activities
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SW-620 52400 Activities
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NCI-H522 44358 Activities
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M14 47487 Activities
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KM12 47707 Activities
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NCI-H322M 45589 Activities
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BT-549 31254 Activities
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SK-MEL-2 46422 Activities
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A549 127892 Activities
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SNB-75 44215 Activities
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HCT-15 51914 Activities
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UACC-62 47335 Activities
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NCI-H460 60772 Activities
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MDA-MB-435 38290 Activities
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CAKI-1 44928 Activities
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SF-295 48000 Activities
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IGROV-1 47897 Activities
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Hs-578T 29457 Activities
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786-0 47912 Activities
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CCRF-CEM 65223 Activities
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UACC-257 46019 Activities
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NCI-H226 44470 Activities
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HT-29 80576 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: 306.16 | Molecular Weight (Monoisotopic): 305.0164 | AlogP: 2.42 | #Rotatable Bonds: 1 |
| Polar Surface Area: 44.70 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.67 | CX Basic pKa: 0.91 | CX LogP: 2.35 | CX LogD: 2.35 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.87 | Np Likeness Score: -1.23 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):