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ID: ALA1986410
Max Phase: Preclinical
Molecular Formula: C18H23ClN6O
Molecular Weight: 338.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)N=C(N)N=C(N)N1c1cccc(OCc2cccc(N)c2)c1.Cl
Standard InChI: InChI=1S/C18H22N6O.ClH/c1-18(2)23-16(20)22-17(21)24(18)14-7-4-8-15(10-14)25-11-12-5-3-6-13(19)9-12;/h3-10H,11,19H2,1-2H3,(H4,20,21,22,23);1H
Standard InChI Key: BIWSHDRDLZSARM-UHFFFAOYSA-N
Associated Targets(Human)
MDA-N 28205 Activities
NCI-H23 49055 Activities
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SN12C 47755 Activities
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ACHN 49357 Activities
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UO-31 46270 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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K562 73714 Activities
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A498 42825 Activities
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OVCAR-3 48710 Activities
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HOP-62 47048 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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OVCAR-5 45555 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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KM12 47707 Activities
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M14 47487 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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BT-549 31254 Activities
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EKVX 44102 Activities
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PC-3 62116 Activities
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T47D 39041 Activities
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UACC-62 47335 Activities
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NCI-H460 60772 Activities
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CAKI-1 44928 Activities
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MDA-MB-435 38290 Activities
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SF-295 48000 Activities
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Hs-578T 29457 Activities
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IGROV-1 47897 Activities
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786-0 47912 Activities
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UACC-257 46019 Activities
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CCRF-CEM 65223 Activities
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SK-MEL-28 48833 Activities
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Growth factor receptor-bound protein 2 663 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: 338.42 | Molecular Weight (Monoisotopic): 338.1855 | AlogP: 2.03 | #Rotatable Bonds: 4 |
| Polar Surface Area: 115.25 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 7.98 | CX LogP: 1.83 | CX LogD: 1.16 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.74 | Np Likeness Score: -0.69 |
References
| 1. PubChem BioAssay data set, |
| 2. Simister PC, Luccarelli J, Thompson S, Appella DH, Feller SM, Hamilton AD.. (2013) Novel inhibitors of a Grb2 SH3C domain interaction identified by a virtual screen., 21 (14): [PMID:23182216] [10.1016/j.bmc.2012.10.023] |
Source
Source(2):