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ID: ALA471230
Max Phase: Preclinical
Molecular Formula: C26H24ClN5O4
Molecular Weight: 505.96
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(NC(=O)Nc2ccc(Oc3ncnc4cc(Cl)ccc34)nc2)cc1OC1CCCC1
Standard InChI: InChI=1S/C26H24ClN5O4/c1-34-22-10-7-17(13-23(22)35-19-4-2-3-5-19)31-26(33)32-18-8-11-24(28-14-18)36-25-20-9-6-16(27)12-21(20)29-15-30-25/h6-15,19H,2-5H2,1H3,(H2,31,32,33)
Standard InChI Key: CMDAQLXZGWQKFG-UHFFFAOYSA-N
Associated Targets(Human)
SUMO-activating enzyme 861 Activities
SUMO-activating enzyme subunit 1 97 Activities
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Associated Targets(non-human)
NH(3)-dependent NAD(+) synthetase 43 Activities
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Bacillus anthracis 2936 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: 505.96 | Molecular Weight (Monoisotopic): 505.1517 | AlogP: 6.44 | #Rotatable Bonds: 7 |
| Polar Surface Area: 107.49 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.57 | CX Basic pKa: 1.78 | CX LogP: 5.69 | CX LogD: 5.69 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.30 | Np Likeness Score: -1.30 |
References
| 1. Moro WB, Yang Z, Kane TA, Brouillette CG, Brouillette WJ.. (2009) Virtual screening to identify lead inhibitors for bacterial NAD synthetase (NADs)., 19 (7): [PMID:19249205] [10.1016/j.bmcl.2009.02.034] |
| 2. Kumar A, Ito A, Hirohama M, Yoshida M, Zhang KY.. (2013) Identification of quinazolinyloxy biaryl urea as a new class of SUMO activating enzyme 1 inhibitors., 23 (18): [PMID:23920437] [10.1016/j.bmcl.2013.07.022] |
| 3. Kumar A, Ito A, Hirohama M, Yoshida M, Zhang KY.. (2016) Identification of new SUMO activating enzyme 1 inhibitors using virtual screening and scaffold hopping., 26 (4): [PMID:26810265] [10.1016/j.bmcl.2016.01.030] |
Source
Source(1):