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ID: ALA203244
PubChem CID: 11444285
Max Phase: Preclinical
Molecular Formula: C29H38N4O5S
Molecular Weight: 554.71
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)C[C@H](NC(=O)c1ccc2c(c1)Nc1ccccc1S2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1CCOC1O
Standard InChI: InChI=1S/C29H38N4O5S/c1-16(2)13-22(28(36)33-23(14-17(3)4)27(35)31-20-11-12-38-29(20)37)32-26(34)18-9-10-25-21(15-18)30-19-7-5-6-8-24(19)39-25/h5-10,15-17,20,22-23,29-30,37H,11-14H2,1-4H3,(H,31,35)(H,32,34)(H,33,36)/t20-,22-,23-,29?/m0/s1
Standard InChI Key: OIXYHRZFKWJACP-SFGTWLEPSA-N
Molfile:
RDKit 2D 39 42 0 0 1 0 0 0 0 0999 V2000 9.3127 -0.4908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0834 -0.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6068 -0.1599 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1584 0.5373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3667 0.3283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2837 -1.5991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6118 -0.9409 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8807 -0.5586 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8481 0.2633 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1853 -1.0026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4503 -0.6221 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2180 -1.8244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7502 -1.0659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9501 -2.2121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9871 -3.0356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6472 -1.7638 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0152 -0.6852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7859 -1.8922 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3210 -1.1265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5871 -0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5545 0.0787 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9854 0.1436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6796 0.5849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6482 1.4095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4118 0.2053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8904 -1.1847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1620 -0.8075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2350 -2.4584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9276 -2.0102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4964 -2.0745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4627 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7383 -0.8695 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8039 -2.5144 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0758 -2.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0462 -1.3061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6778 -0.9215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3791 -1.3600 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3399 -2.1882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6152 -2.5666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 1 1 0 2 6 1 0 1 7 1 1 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 10 12 1 6 11 13 1 0 12 14 1 0 14 15 1 0 14 16 1 0 13 17 1 0 13 18 2 0 17 19 1 0 19 20 1 0 20 21 2 0 17 22 1 1 22 23 1 0 23 24 1 0 23 25 1 0 20 26 1 0 26 27 2 0 27 31 1 0 30 28 1 0 28 29 2 0 29 26 1 0 30 31 2 0 30 33 1 0 31 32 1 0 32 35 1 0 34 33 1 0 34 35 2 0 35 36 1 0 36 37 2 0 37 38 1 0 38 39 2 0 39 34 1 0 M END
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
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 |
---|
Molecular Weight: 554.71 | Molecular Weight (Monoisotopic): 554.2563 | AlogP: 3.79 | #Rotatable Bonds: 10 |
Polar Surface Area: 128.79 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 5 |
#RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: 11.65 | CX Basic pKa: ┄ | CX LogP: 3.68 | CX LogD: 3.68 |
Aromatic Rings: 2 | Heavy Atoms: 39 | QED Weighted: 0.26 | Np Likeness Score: -0.29 |
1. Auvin S, Pignol B, Navet E, Troadec M, Carré D, Camara J, Bigg D, Chabrier PE.. (2006) Novel dual inhibitors of calpain and lipid peroxidation with enhanced cellular activity., 16 (6): [PMID:16380258] [10.1016/j.bmcl.2005.12.036] |
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