ID: ALA3787074
Chembl Id: CHEMBL3787074
PubChem CID: 127033101
Max Phase: Preclinical
Molecular Formula: C12H12BrClN4O3
Molecular Weight: 375.61
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN1C(=O)N[C@H]2[C@@H]3NC(=O)c4cc(Cl)c(Br)n4[C@@H]3C[C@]21O
Standard InChI: InChI=1S/C12H12BrClN4O3/c1-17-11(20)16-8-7-6(3-12(8,17)21)18-5(10(19)15-7)2-4(14)9(18)13/h2,6-8,21H,3H2,1H3,(H,15,19)(H,16,20)/t6-,7-,8+,12+/m1/s1
Standard InChI Key: GMVALUAVONYQBT-GYAIJENASA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 375.61 | Molecular Weight (Monoisotopic): 373.9781 | AlogP: 0.67 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 86.60 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.11 | CX Basic pKa: ┄ | CX LogP: 0.29 | CX LogD: 0.29 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.62 | Np Likeness Score: 1.45 |
| 1. Jouanneau M, McClary B, Reyes JC, Chen R, Chen Y, Plunkett W, Cheng X, Milinichik AZ, Albone EF, Liu JO, Romo D.. (2016) Derivatization of agelastatin A leading to bioactive analogs and a trifunctional probe., 26 (8): [PMID:26951751] [10.1016/j.bmcl.2016.02.051] |
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