ID: ALA1879480
Chembl Id: CHEMBL1879480
PubChem CID: 51360310
Max Phase: Preclinical
Molecular Formula: C30H31N7O5
Molecular Weight: 569.62
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cccc(C(c2nnnn2-c2ccc3c(c2)OCCO3)N2CCC(n3c(O)nc4ccccc43)CC2)c1OC
Standard InChI: InChI=1S/C30H31N7O5/c1-39-25-9-5-6-21(28(25)40-2)27(29-32-33-34-37(29)20-10-11-24-26(18-20)42-17-16-41-24)35-14-12-19(13-15-35)36-23-8-4-3-7-22(23)31-30(36)38/h3-11,18-19,27H,12-17H2,1-2H3,(H,31,38)
Standard InChI Key: AODFCJCOGPNZDI-UHFFFAOYSA-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: 569.62 | Molecular Weight (Monoisotopic): 569.2387 | AlogP: 3.93 | #Rotatable Bonds: 7 |
| Polar Surface Area: 121.81 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.66 | CX Basic pKa: 5.96 | CX LogP: 3.86 | CX LogD: 3.84 |
| Aromatic Rings: 5 | Heavy Atoms: 42 | QED Weighted: 0.31 | Np Likeness Score: -1.45 |
| 1. PubChem BioAssay data set, |
Source(1):
