ID: ALA230468
Chembl Id: CHEMBL230468
PubChem CID: 44426256
Max Phase: Preclinical
Molecular Formula: C27H31N5O3
Molecular Weight: 473.58
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COCC(=O)NCC#Cc1ccc2ncnc(Nc3ccc(OC4CCN(C)CC4)c(C)c3)c2c1
Standard InChI: InChI=1S/C27H31N5O3/c1-19-15-21(7-9-25(19)35-22-10-13-32(2)14-11-22)31-27-23-16-20(6-8-24(23)29-18-30-27)5-4-12-28-26(33)17-34-3/h6-9,15-16,18,22H,10-14,17H2,1-3H3,(H,28,33)(H,29,30,31)
Standard InChI Key: ISILMZCZQDUENR-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: 473.58 | Molecular Weight (Monoisotopic): 473.2427 | AlogP: 3.27 | #Rotatable Bonds: 7 |
| Polar Surface Area: 88.61 | Molecular Species: BASE | HBA: 7 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.12 | CX Basic pKa: 8.65 | CX LogP: 3.09 | CX LogD: 1.82 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.51 | Np Likeness Score: -1.24 |
| 1. Lippa B, Kauffman GS, Arcari J, Kwan T, Chen J, Hungerford W, Bhattacharya S, Zhao X, Williams C, Xiao J, Pustilnik L, Su C, Moyer JD, Ma L, Campbell M, Steyn S.. (2007) The discovery of highly selective erbB2 (Her2) inhibitors for the treatment of cancer., 17 (11): [PMID:17398092] [10.1016/j.bmcl.2007.03.046] |
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