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ID: ALA1083860
Max Phase: Preclinical
Molecular Formula: C37H48N4O4S
Molecular Weight: 644.88
Molecule Type: Small molecule
Associated Items:
ID: ALA1083860
Max Phase: Preclinical
Molecular Formula: C37H48N4O4S
Molecular Weight: 644.88
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc2cc(C(=O)NC3(C(=O)N[C@@H](CCCN4CCC(C(=O)N5CCOCC5)CC4)Cc4ccccc4)CCCC3)sc2c1
Standard InChI: InChI=1S/C37H48N4O4S/c1-27-11-12-30-26-33(46-32(30)24-27)34(42)39-37(15-5-6-16-37)36(44)38-31(25-28-8-3-2-4-9-28)10-7-17-40-18-13-29(14-19-40)35(43)41-20-22-45-23-21-41/h2-4,8-9,11-12,24,26,29,31H,5-7,10,13-23,25H2,1H3,(H,38,44)(H,39,42)/t31-/m0/s1
Standard InChI Key: LQXKLTBVOPEDDX-HKBQPEDESA-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: 644.88 | Molecular Weight (Monoisotopic): 644.3396 | AlogP: 5.33 | #Rotatable Bonds: 11 |
Polar Surface Area: 90.98 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
#RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
CX Acidic pKa: | CX Basic pKa: 9.15 | CX LogP: 5.21 | CX LogD: 3.46 |
Aromatic Rings: 3 | Heavy Atoms: 46 | QED Weighted: 0.29 | Np Likeness Score: -1.29 |
1. Fattori D, Porcelloni M, D'Andrea P, Catalioto RM, Ettorre A, Giuliani S, Marastoni E, Mauro S, Meini S, Rossi C, Altamura M, Maggi CA.. (2010) Structure-activity relationships of 6-methyl-benzo[b]thiophene-2-carboxylic acid (1-[(S)-1-benzyl-4-[4-(tetrahydropyran-4-ylmethyl)piperazin-1-yl]butylcarbamoyl]cyclopentyl)amide, potent antagonist of the neurokinin-2 receptor., 53 (10): [PMID:20408549] [10.1021/jm100176s] |
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