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ID: ALA4750022
Max Phase: Preclinical
Molecular Formula: C32H44N8O8S
Molecular Weight: 700.82
Molecule Type: Unknown
Associated Items:
ID: ALA4750022
Max Phase: Preclinical
Molecular Formula: C32H44N8O8S
Molecular Weight: 700.82
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCCCCCCC(=O)Nc1cc(NC(=N)N)cc(C(=O)NCC(=O)NC[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)c1
Standard InChI: InChI=1S/C32H44N8O8S/c1-2-3-4-5-9-14-27(41)37-22-16-21(17-23(18-22)38-32(33)34)29(43)36-20-28(42)35-19-25(31(45)46)39-30(44)26-13-10-15-40(26)49(47,48)24-11-7-6-8-12-24/h6-8,11-12,16-18,25-26H,2-5,9-10,13-15,19-20H2,1H3,(H,35,42)(H,36,43)(H,37,41)(H,39,44)(H,45,46)(H4,33,34,38)/t25-,26-/m0/s1
Standard InChI Key: YFKSRHSJFVAXDN-UIOOFZCWSA-N
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Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: Unknown | 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: 700.82 | Molecular Weight (Monoisotopic): 700.3003 | AlogP: 1.56 | #Rotatable Bonds: 18 |
Polar Surface Area: 252.98 | Molecular Species: ZWITTERION | HBA: 8 | HBD: 8 |
#RO5 Violations: 2 | HBA (Lipinski): 16 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 3 |
CX Acidic pKa: 3.03 | CX Basic pKa: 9.03 | CX LogP: -0.51 | CX LogD: -0.52 |
Aromatic Rings: 2 | Heavy Atoms: 49 | QED Weighted: 0.06 | Np Likeness Score: -1.11 |
1. Sundaram A,Chen C,Isik Reed N,Liu S,Ki Yeon S,McIntosh J,Tang YZ,Yang H,Adler M,Beresis R,Seiple IB,Sheppard D,DeGrado WF,Jo H. (2020) Dual antagonists of α5β1/αvβ1 integrin for airway hyperresponsiveness., 30 (22): [PMID:33007395] [10.1016/j.bmcl.2020.127578] |
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