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ID: ALA4870304
Max Phase: Preclinical
Molecular Formula: C23H32F3N5O4
Molecular Weight: 385.51
Molecule Type: Unknown
Associated Items:
ID: ALA4870304
Max Phase: Preclinical
Molecular Formula: C23H32F3N5O4
Molecular Weight: 385.51
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1cc2nc(NC3CC3)nc(NC3CCN(C(C)C)CC3)c2cc1OC.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C21H31N5O2.C2HF3O2/c1-13(2)26-9-7-15(8-10-26)22-20-16-11-18(27-3)19(28-4)12-17(16)24-21(25-20)23-14-5-6-14;3-2(4,5)1(6)7/h11-15H,5-10H2,1-4H3,(H2,22,23,24,25);(H,6,7)
Standard InChI Key: NDSGSTXTTGUGQD-UHFFFAOYSA-N
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Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: Unknown | 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: 385.51 | Molecular Weight (Monoisotopic): 385.2478 | AlogP: 3.51 | #Rotatable Bonds: 7 |
Polar Surface Area: 71.54 | Molecular Species: BASE | HBA: 7 | HBD: 2 |
#RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: | CX Basic pKa: 9.32 | CX LogP: 2.59 | CX LogD: 0.48 |
Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.76 | Np Likeness Score: -1.11 |
1. (2020) Stk19 inhibitors for treatment of cancer, |
Source(1):