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ID: ALA4166172
Max Phase: Preclinical
Molecular Formula: C20H18BrClN4O2
Molecular Weight: 461.75
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)[C@@H](Cl)C[C@]23[C@@H]4CC(=O)N2C=CC2=NC(=O)N[C@@]21N3c1cc(Br)ccc14
Standard InChI: InChI=1S/C20H18BrClN4O2/c1-18(2)14(22)9-19-12-8-16(27)25(19)6-5-15-20(18,24-17(28)23-15)26(19)13-7-10(21)3-4-11(12)13/h3-7,12,14H,8-9H2,1-2H3,(H,24,28)/t12-,14+,19+,20-/m1/s1
Standard InChI Key: JEVYNKSHGQMDPV-QTRFMYMGSA-N
Associated Targets(Human)
A2058 690 Activities
HT-29 80576 Activities
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MCF7 126967 Activities
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MRC5 9203 Activities
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Molecule Features
| Natural Product: Yes | 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: 461.75 | Molecular Weight (Monoisotopic): 460.0302 | AlogP: 3.71 | #Rotatable Bonds: 0 |
| Polar Surface Area: 65.01 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.79 | CX Basic pKa: 0.45 | CX LogP: 4.24 | CX LogD: 4.24 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.60 | Np Likeness Score: 0.56 |
References
| 1. Hansen KØ, Isaksson J, Bayer A, Johansen JA, Andersen JH, Hansen E.. (2017) Securamine Derivatives from the Arctic Bryozoan Securiflustra securifrons., 80 (12): [PMID:29220180] [10.1021/acs.jnatprod.7b00703] |
Source
Source(1):