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ID: ALA3660185
Chembl Id: CHEMBL3660185
PubChem CID: 53345970
Max Phase: Preclinical
Molecular Formula: C37H55N7O5S
Molecular Weight: 709.96
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)C(=O)N1CCC(CC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(C(=N)N)cc2)CC1
Standard InChI: InChI=1S/C37H55N7O5S/c1-26(2)37(47)44-22-18-28(19-23-44)11-15-33(43-50(48,49)25-30-6-4-3-5-7-30)36(46)42-32(14-10-27-16-20-40-21-17-27)35(45)41-24-29-8-12-31(13-9-29)34(38)39/h3-9,12-13,26-28,32-33,40,43H,10-11,14-25H2,1-2H3,(H3,38,39)(H,41,45)(H,42,46)/t32-,33+/m0/s1
Standard InChI Key: RRYHCECMCWJEIU-JHOUSYSJSA-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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Molecular Weight: 709.96 | Molecular Weight (Monoisotopic): 709.3985 | AlogP: 3.01 | #Rotatable Bonds: 17 |
Polar Surface Area: 186.58 | Molecular Species: BASE | HBA: 7 | HBD: 6 |
#RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 3 |
CX Acidic pKa: 9.33 | CX Basic pKa: 11.42 | CX LogP: 1.65 | CX LogD: -2.68 |
Aromatic Rings: 2 | Heavy Atoms: 50 | QED Weighted: 0.11 | Np Likeness Score: -0.71 |
1. (2013) Trypsin-like serine protease inhibitors, and their preparation and use, |
Source(1):