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ID: ALA1270401
Max Phase: Preclinical
Molecular Formula: C28H35F2N5O3S
Molecular Weight: 559.68
Molecule Type: Small molecule
Associated Items:
ID: ALA1270401
Max Phase: Preclinical
Molecular Formula: C28H35F2N5O3S
Molecular Weight: 559.68
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ncnc(C)c1C(=O)N1C[C@H]2CN(CCC(c3cc(F)cc(F)c3)C3CN(S(=O)(=O)C4CC4)C3)C[C@H]2C1
Standard InChI: InChI=1S/C28H35F2N5O3S/c1-17-27(18(2)32-16-31-17)28(36)34-12-20-10-33(11-21(20)13-34)6-5-26(19-7-23(29)9-24(30)8-19)22-14-35(15-22)39(37,38)25-3-4-25/h7-9,16,20-22,25-26H,3-6,10-15H2,1-2H3/t20-,21+,26?
Standard InChI Key: FCBWQXORDQYHFI-CPLAMXDQSA-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: 559.68 | Molecular Weight (Monoisotopic): 559.2429 | AlogP: 2.97 | #Rotatable Bonds: 8 |
Polar Surface Area: 86.71 | Molecular Species: BASE | HBA: 6 | HBD: 0 |
#RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: | CX Basic pKa: 9.50 | CX LogP: 0.91 | CX LogD: -1.18 |
Aromatic Rings: 2 | Heavy Atoms: 39 | QED Weighted: 0.49 | Np Likeness Score: -1.07 |
1. Wanner J, Chen L, Lemoine RC, Kondru R, Jekle A, Heilek G, deRosier A, Ji C, Berry PW, Rotstein DM.. (2010) Evaluation of amide replacements in CCR5 antagonists as a means to increase intrinsic permeability. Part 2: SAR optimization and pharmacokinetic profile of a homologous azacyle series., 20 (22): [PMID:20855212] [10.1016/j.bmcl.2010.08.118] |
Source(1):