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ID: ALA1537847
Max Phase: Preclinical
Molecular Formula: C16H13ClN4O3S
Molecular Weight: 376.83
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC1=NC(=O)/C(=C/c2cn(CCC(=O)O)nc2-c2ccc(Cl)cc2)S1
Standard InChI: InChI=1S/C16H13ClN4O3S/c17-11-3-1-9(2-4-11)14-10(7-12-15(24)19-16(18)25-12)8-21(20-14)6-5-13(22)23/h1-4,7-8H,5-6H2,(H,22,23)(H2,18,19,24)/b12-7-
Standard InChI Key: IQHAXELCELAPMH-GHXNOFRVSA-N
Associated Targets(Human)
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
Lysine-specific demethylase 4D-like 40243 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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Induced myeloid leukemia cell differentiation protein Mcl-1 3820 Activities
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15-hydroxyprostaglandin dehydrogenase [NAD+] 24926 Activities
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DNA polymerase eta 21678 Activities
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26S proteasome non-ATPase regulatory subunit 14 475 Activities
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Matrix metalloproteinase-2 6627 Activities
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Werner syndrome ATP-dependent helicase 8824 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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DNA polymerase kappa 8653 Activities
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Parathyroid hormone receptor 47172 Activities
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Muscleblind-like protein 1 34431 Activities
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Rap guanine nucleotide exchange factor 3 15528 Activities
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Associated Targets(non-human)
Beta-lactamase AmpC 62480 Activities
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Thrombin 1630 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: 376.83 | Molecular Weight (Monoisotopic): 376.0397 | AlogP: 2.61 | #Rotatable Bonds: 5 |
| Polar Surface Area: 110.57 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.89 | CX Basic pKa: 2.89 | CX LogP: 1.90 | CX LogD: -1.00 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.78 | Np Likeness Score: -1.69 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):