ID: ALA3245417
Chembl Id: CHEMBL3245417
PubChem CID: 90655724
Max Phase: Preclinical
Molecular Formula: C30H30N6O3
Molecular Weight: 522.61
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N=C(N)c1ccc(OCc2cc(COc3ccc(C(=N)N)cc3)cc(COc3ccc(C(=N)N)cc3)c2)cc1
Standard InChI: InChI=1S/C30H30N6O3/c31-28(32)22-1-7-25(8-2-22)37-16-19-13-20(17-38-26-9-3-23(4-10-26)29(33)34)15-21(14-19)18-39-27-11-5-24(6-12-27)30(35)36/h1-15H,16-18H2,(H3,31,32)(H3,33,34)(H3,35,36)
Standard InChI Key: MEXFTCPLIHLBSF-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 522.61 | Molecular Weight (Monoisotopic): 522.2379 | AlogP: 4.28 | #Rotatable Bonds: 12 |
| Polar Surface Area: 177.30 | Molecular Species: BASE | HBA: 6 | HBD: 6 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: ┄ | CX Basic pKa: 12.29 | CX LogP: 3.44 | CX LogD: -3.80 |
| Aromatic Rings: 4 | Heavy Atoms: 39 | QED Weighted: 0.12 | Np Likeness Score: -0.12 |
| 1. Parrish RF, Straus JW, Paulson JD, Polakoski KL, Tidwell RR, Geratz JD, Stevens FM.. (1978) Structure-activity relationships for the inhibition of acrosin by benzamidine derivatives., 21 (11): [PMID:722718] [10.1021/jm00209a008] |
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