ID: ALA1970903
Chembl Id: CHEMBL1970903
PubChem CID: 20744821
Max Phase: Preclinical
Molecular Formula: C24H23N5O
Molecular Weight: 397.48
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1n[nH]c2ccc(-c3cncc(OCC(N)Cc4c[nH]c5ccccc45)c3)cc12
Standard InChI: InChI=1S/C24H23N5O/c1-15-22-10-16(6-7-24(22)29-28-15)17-9-20(13-26-11-17)30-14-19(25)8-18-12-27-23-5-3-2-4-21(18)23/h2-7,9-13,19,27H,8,14,25H2,1H3,(H,28,29)
Standard InChI Key: YWTBGJGMTBHQTM-UHFFFAOYSA-N
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| 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 |
| 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: 397.48 | Molecular Weight (Monoisotopic): 397.1903 | AlogP: 4.36 | #Rotatable Bonds: 6 |
| Polar Surface Area: 92.61 | Molecular Species: BASE | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.24 | CX LogP: 3.07 | CX LogD: 1.26 |
| Aromatic Rings: 5 | Heavy Atoms: 30 | QED Weighted: 0.40 | Np Likeness Score: -0.85 |
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
| 3. EUbOPEN. (2023) EUbOPEN Chemogenomics Library - IncuCyte, [10.6019/CHEMBL5303304] |
Source(2):
