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A-1107969
ID: ALA3342191
Max Phase: Preclinical
Molecular Formula: C34H26N8O4S2
Molecular Weight: 674.77
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1nc(C(=O)O)c(CCOc3ccc(-n4ncc5cncnc54)cc3)s1)CC2
Standard InChI: InChI=1S/C34H26N8O4S2/c43-31(40-33-38-26-6-1-2-7-27(26)47-33)24-5-3-4-20-12-14-41(18-25(20)24)34-39-29(32(44)45)28(48-34)13-15-46-23-10-8-22(9-11-23)42-30-21(17-37-42)16-35-19-36-30/h1-11,16-17,19H,12-15,18H2,(H,44,45)(H,38,40,43)
Standard InChI Key: AUSCDMYCFSINPV-UHFFFAOYSA-N
Associated Targets(Human)
BCL2L1 Tchem Apoptosis regulator Bcl-X (2604 Activities)
BCL2 Tclin Apoptosis regulator Bcl-2 (3787 Activities)
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PTGS1 Tclin Cyclooxygenase-1 (9233 Activities)
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PTGS2 Tclin Cyclooxygenase-2 (13999 Activities)
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PDE3A Tclin Phosphodiesterase 3A (3309 Activities)
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ACE Tclin Angiotensin-converting enzyme (1423 Activities)
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ACHE Tclin Acetylcholinesterase (18204 Activities)
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MAOB Tclin Monoamine oxidase B (8835 Activities)
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ADORA1 Tclin Adenosine A1 receptor (17603 Activities)
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ADORA2A Tclin Adenosine A2a receptor (16305 Activities)
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ADORA2B Tclin Adenosine A2b receptor (7672 Activities)
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ADORA3 Tchem Adenosine A3 receptor (15931 Activities)
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ADRA1A Tclin Alpha-1a adrenergic receptor (8359 Activities)
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ADRA1B Tclin Alpha-1b adrenergic receptor (2912 Activities)
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ADRA2A Tclin Alpha-2a adrenergic receptor (9450 Activities)
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ADRA2B Tclin Alpha-2b adrenergic receptor (4412 Activities)
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ADRB1 Tclin Beta-1 adrenergic receptor (6630 Activities)
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ADRB2 Tclin Beta-2 adrenergic receptor (11824 Activities)
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AGTR1 Tclin Type-1 angiotensin II receptor (5176 Activities)
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AGTR2 Tchem Angiotensin II type 2 (AT-2) receptor (2549 Activities)
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BDKRB2 Tclin Bradykinin B2 receptor (3970 Activities)
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RAMP1 Tclin Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (193 Activities)
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CNR1 Tclin Cannabinoid CB1 receptor (20913 Activities)
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CNR2 Tchem Cannabinoid CB2 receptor (16942 Activities)
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CCKAR Tclin Cholecystokinin A receptor (4460 Activities)
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DRD1 Tclin Dopamine D1 receptor (9720 Activities)
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DRD2 Tclin Dopamine D2 receptor (23596 Activities)
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EDNRA Tclin Endothelin receptor ET-A (5008 Activities)
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EDNRB Tclin Endothelin receptor ET-B (1928 Activities)
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GABRA1 Tclin GABA-A receptor; alpha-1/beta-2/gamma-2 (1171 Activities)
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TNF Tclin TNF-alpha (1897 Activities)
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HRH1 Tclin Histamine H1 receptor (7573 Activities)
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HRH2 Tclin Histamine H2 receptor (5428 Activities)
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MTNR1B Tclin Melatonin receptor 1B (2168 Activities)
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MLNR Tchem Motilin receptor (1724 Activities)
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CHRM1 Tclin Muscarinic acetylcholine receptor M1 (12690 Activities)
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CHRM2 Tclin Muscarinic acetylcholine receptor M2 (10671 Activities)
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CHRM3 Tclin Muscarinic acetylcholine receptor M3 (7750 Activities)
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CHRM4 Tclin Muscarinic acetylcholine receptor M4 (6041 Activities)
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CHRM5 Tclin Muscarinic acetylcholine receptor M5 (4677 Activities)
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TACR1 Tclin Neurokinin 1 receptor (6273 Activities)
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TACR2 Tchem Neurokinin 2 receptor (3341 Activities)
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NPY1R Tchem Neuropeptide Y receptor type 1 (5019 Activities)
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OPRD1 Tclin Delta opioid receptor (15096 Activities)
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OPRK1 Tclin Kappa opioid receptor (16155 Activities)
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OPRM1 Tclin Mu opioid receptor (19785 Activities)
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PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 Activities)
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PTGER2 Tclin Prostanoid EP2 receptor (1730 Activities)
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HTR1A Tclin Serotonin 1a (5-HT1a) receptor (14969 Activities)
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HTR1B Tclin Serotonin 1b (5-HT1b) receptor (2801 Activities)
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HTR2A Tclin Serotonin 2a (5-HT2a) receptor (14758 Activities)
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HTR2B Tclin Serotonin 2b (5-HT2b) receptor (10323 Activities)
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HTR2C Tclin Serotonin 2c (5-HT2c) receptor (11471 Activities)
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HTR3A Tclin Serotonin 3a (5-HT3a) receptor (3366 Activities)
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HTR4 Tclin Serotonin 4 (5-HT4) receptor (2068 Activities)
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HTR7 Tclin Serotonin 7 (5-HT7) receptor (5576 Activities)
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SIGMAR1 Tclin Sigma opioid receptor (6358 Activities)
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NR3C1 Tclin Glucocorticoid receptor (14987 Activities)
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ESR1 Tclin Estrogen receptor alpha (17718 Activities)
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AR Tclin Androgen Receptor (11781 Activities)
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UTS2R Tchem Urotensin II receptor (1388 Activities)
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VIPR1 Tchem Vasoactive intestinal polypeptide receptor 1 (1904 Activities)
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AVPR1A Tclin Vasopressin V1a receptor (5412 Activities)
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SLC6A2 Tclin Norepinephrine transporter (10102 Activities)
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SLC6A3 Tclin Dopamine transporter (10535 Activities)
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SLC6A4 Tclin Serotonin transporter (12625 Activities)
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MCL1 Tchem Induced myeloid leukemia cell differentiation protein Mcl-1 (3820 Activities)
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MOLT-4 (49676 Activities)
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Associated Targets(non-human)
ATP1B1 Sodium/potassium-transporting ATPase (21 Activities)
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Gabrp GABA-A receptor; anion channel (5731 Activities)
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Tspo Peripheral-type benzodiazepine receptor (1942 Activities)
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Grin1 Glutamate NMDA receptor (6467 Activities)
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Maoa Monoamine oxidase A (2058 Activities)
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P2rx6 P2X receptor (26 Activities)
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Cacna1c Voltage-gated L-type calcium channel (1164 Activities)
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Abcc9 Sulfonylurea receptors; K-ATP channels (8 Activities)
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Scn11a Voltage-gated sodium channel (36 Activities)
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Slc6a1 GABA transporter 1 (233 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 674.77 | Molecular Weight (Monoisotopic): 674.1518 | AlogP: 6.02 | #Rotatable Bonds: 9 |
| Polar Surface Area: 148.25 | Molecular Species: ACID | HBA: 12 | HBD: 2 |
| #RO5 Violations: 3 | HBA (Lipinski): 12 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.73 | CX Basic pKa: 1.68 | CX LogP: 6.69 | CX LogD: 3.39 |
| Aromatic Rings: 7 | Heavy Atoms: 48 | QED Weighted: 0.19 | Np Likeness Score: -1.66 |
References
| 1. Tao ZF, Hasvold L, Wang L, Wang X, Petros AM, Park CH, Boghaert ER, Catron ND, Chen J, Colman PM, Czabotar PE, Deshayes K, Fairbrother WJ, Flygare JA, Hymowitz SG, Jin S, Judge RA, Koehler MF, Kovar PJ, Lessene G, Mitten MJ, Ndubaku CO, Nimmer P, Purkey HE, Oleksijew A, Phillips DC, Sleebs BE, Smith BJ, Smith ML, Tahir SK, Watson KG, Xiao Y, Xue J, Zhang H, Zobel K, Rosenberg SH, Tse C, Leverson JD, Elmore SW, Souers AJ.. (2014) Discovery of a Potent and Selective BCL-XL Inhibitor with in Vivo Activity., 5 (10): [PMID:25313317] [10.1021/ml5001867] |
| 2. SGC Frankfurt. (2021) Data for DCP probe A-1155463, [10.6019/CHEMBL4507311] |
Source
Source(2):