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ID: ALA4555459
Max Phase: Preclinical
Molecular Formula: C28H31N7O
Molecular Weight: 481.60
Molecule Type: Unknown
Associated Items:
ID: ALA4555459
Max Phase: Preclinical
Molecular Formula: C28H31N7O
Molecular Weight: 481.60
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=C(Nc1cccc([C@H]2CCCN(c3ncnc4[nH]ccc34)C2)c1)Nc1ccccc1N1CCCC1
Standard InChI: InChI=1S/C28H31N7O/c36-28(33-24-10-1-2-11-25(24)34-14-3-4-15-34)32-22-9-5-7-20(17-22)21-8-6-16-35(18-21)27-23-12-13-29-26(23)30-19-31-27/h1-2,5,7,9-13,17,19,21H,3-4,6,8,14-16,18H2,(H,29,30,31)(H2,32,33,36)/t21-/m0/s1
Standard InChI Key: VCBIBVVLZLAVMF-NRFANRHFSA-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: 481.60 | Molecular Weight (Monoisotopic): 481.2590 | AlogP: 5.59 | #Rotatable Bonds: 5 |
Polar Surface Area: 89.18 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
#RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: 11.45 | CX Basic pKa: 6.45 | CX LogP: 5.23 | CX LogD: 5.18 |
Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.35 | Np Likeness Score: -1.47 |
1. Hopkins BT, Bame E, Bell N, Bohnert T, Bowden-Verhoek JK, Bui M, Cancilla MT, Conlon P, Cullen P, Erlanson DA, Fan J, Fuchs-Knotts T, Hansen S, Heumann S, Jenkins TJ, Marcotte D, McDowell B, Mertsching E, Negrou E, Otipoby KL, Poreci U, Romanowski MJ, Scott D, Silvian L, Yang W, Zhong M.. (2019) Optimization of novel reversible Bruton's tyrosine kinase inhibitors identified using Tethering-fragment-based screens., 27 (13): [PMID:31138459] [10.1016/j.bmc.2019.05.021] |
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