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ID: ALA4129274
Max Phase: Preclinical
Molecular Formula: C41H55ClN10O6S
Molecular Weight: 851.48
Molecule Type: Small molecule
Associated Items:
ID: ALA4129274
Max Phase: Preclinical
Molecular Formula: C41H55ClN10O6S
Molecular Weight: 851.48
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccc(N3CCN(CCOCCOCCOCCNC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@@H]54)CC3)cc2)ncc1Cl
Standard InChI: InChI=1S/C41H55ClN10O6S/c1-2-36(53)46-32-7-3-4-8-33(32)47-39-31(42)27-44-40(50-39)45-29-11-13-30(14-12-29)52-18-16-51(17-19-52)20-22-57-24-26-58-25-23-56-21-15-43-37(54)10-6-5-9-35-38-34(28-59-35)48-41(55)49-38/h2-4,7-8,11-14,27,34-35,38H,1,5-6,9-10,15-26,28H2,(H,43,54)(H,46,53)(H2,48,49,55)(H2,44,45,47,50)/t34-,35-,38-/m0/s1
Standard InChI Key: YCWXKQLWMVZSTB-XFKJAIHHSA-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: 851.48 | Molecular Weight (Monoisotopic): 850.3715 | AlogP: 4.76 | #Rotatable Bonds: 24 |
Polar Surface Area: 183.34 | Molecular Species: NEUTRAL | HBA: 13 | HBD: 6 |
#RO5 Violations: 3 | HBA (Lipinski): 16 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
CX Acidic pKa: 13.19 | CX Basic pKa: 7.65 | CX LogP: 4.18 | CX LogD: 3.74 |
Aromatic Rings: 3 | Heavy Atoms: 59 | QED Weighted: 0.04 | Np Likeness Score: -1.23 |
1. Tan L, Gurbani D, Weisberg EL, Jones DS, Rao S, Singer WD, Bernard FM, Mowafy S, Jenney A, Du G, Nonami A, Griffin JD, Lauffenburger DA, Westover KD, Sorger PK, Gray NS.. (2017) Studies of TAK1-centered polypharmacology with novel covalent TAK1 inhibitors., 25 (4): [PMID:28038940] [10.1016/j.bmc.2016.11.034] |
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