ID: ALA560347
Chembl Id: CHEMBL560347
PubChem CID: 45268622
Max Phase: Preclinical
Molecular Formula: C23H18N4O3
Molecular Weight: 398.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cccc(-n2nc(-c3ccc(C(N)=O)cc3)cc2-c2ccc3c(c2)OCO3)n1
Standard InChI: InChI=1S/C23H18N4O3/c1-14-3-2-4-22(25-14)27-19(17-9-10-20-21(11-17)30-13-29-20)12-18(26-27)15-5-7-16(8-6-15)23(24)28/h2-12H,13H2,1H3,(H2,24,28)
Standard InChI Key: IYNANLSAAYFZCM-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: 398.42 | Molecular Weight (Monoisotopic): 398.1379 | AlogP: 3.74 | #Rotatable Bonds: 4 |
| Polar Surface Area: 92.26 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 2.00 | CX LogP: 3.64 | CX LogD: 3.64 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.57 | Np Likeness Score: -1.26 |
| 1. Li X, Wang L, Long L, Xiao J, Hu Y, Li S.. (2009) Synthesis and biological evaluation of 1,2,4-trisubstituted imidazoles and 1,3,5-trisubstituted pyrazoles as inhibitors of transforming growth factor beta type 1 receptor (ALK5)., 19 (16): [PMID:19616940] [10.1016/j.bmcl.2009.04.066] |
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