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ID: ALA3125581
Max Phase: Preclinical
Molecular Formula: C19H19N5O
Molecular Weight: 333.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H]1NC(c2ccc(N(C)C)cc2)=Nc2nc3ccccn3c2C1=O
Standard InChI: InChI=1S/C19H19N5O/c1-12-17(25)16-19(21-15-6-4-5-11-24(15)16)22-18(20-12)13-7-9-14(10-8-13)23(2)3/h4-12H,1-3H3,(H,20,22)/t12-/m0/s1
Standard InChI Key: SDOUHKROICTCOE-LBPRGKRZSA-N
Associated Targets(Human)
MDA-MB-468 9477 Activities
T47D 39041 Activities
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BT-549 31254 Activities
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MDA-MB-231 73002 Activities
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MCF7 126967 Activities
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DU-145 51482 Activities
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PC-3 62116 Activities
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TK-10 45540 Activities
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SN12C 47755 Activities
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RXF 393 41971 Activities
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CAKI-1 44928 Activities
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ACHN 49357 Activities
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A498 42825 Activities
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786-0 47912 Activities
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SK-OV-3 52876 Activities
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OVCAR-8 47708 Activities
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OVCAR-3 48710 Activities
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IGROV-1 47897 Activities
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UACC-62 47335 Activities
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SK-MEL-5 47095 Activities
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SK-MEL-28 48833 Activities
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SK-MEL-2 46422 Activities
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MDA-MB-435 38290 Activities
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M14 47487 Activities
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Malme-3M 44254 Activities
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LOX IMVI 44321 Activities
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U-251 51189 Activities
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SNB-75 44215 Activities
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SNB-19 46794 Activities
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SF-539 44845 Activities
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SF-295 48000 Activities
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SF-268 49410 Activities
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SW-620 52400 Activities
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KM12 47707 Activities
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HT-29 80576 Activities
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HCT-15 51914 Activities
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HCT-116 91556 Activities
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HCC 2998 41480 Activities
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COLO 205 50209 Activities
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NCI-H522 44358 Activities
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NCI-H460 60772 Activities
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NCI-H322M 45589 Activities
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NCI-H23 49055 Activities
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NCI-H226 44470 Activities
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HOP-92 41141 Activities
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HOP-62 47048 Activities
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A549 127892 Activities
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SR 39847 Activities
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RPMI-8226 44974 Activities
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MOLT-4 49676 Activities
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K562 73714 Activities
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HL-60(TB) 4309 Activities
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CCRF-CEM 65223 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: 333.40 | Molecular Weight (Monoisotopic): 333.1590 | AlogP: 2.65 | #Rotatable Bonds: 2 |
| Polar Surface Area: 62.00 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.65 | CX Basic pKa: 6.48 | CX LogP: 2.46 | CX LogD: 2.41 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.78 | Np Likeness Score: -1.09 |
References
| 1. Gallud A, Vaillant O, Maillard LT, Arama DP, Dubois J, Maynadier M, Lisowski V, Garcia M, Martinez J, Masurier N.. (2014) Imidazopyridine-fused [1,3]-diazepinones: synthesis and antiproliferative activity., 75 [PMID:24561668] [10.1016/j.ejmech.2014.01.044] |
Source
Source(1):