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ID: ALA4577202
Max Phase: Preclinical
Molecular Formula: C31H38F3N5O11
Molecular Weight: 599.64
Molecule Type: Unknown
Associated Items:
ID: ALA4577202
Max Phase: Preclinical
Molecular Formula: C31H38F3N5O11
Molecular Weight: 599.64
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2ccc(C(=O)N[C@H](CC(=O)O)C(=O)O)cc2)n1)[C@@H](CC)N(O)C=O.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C29H37N5O9.C2HF3O2/c1-3-5-6-8-20(24(4-2)34(43)17-35)27(39)30-16-31-28(40)22-10-7-9-21(32-22)18-11-13-19(14-12-18)26(38)33-23(29(41)42)15-25(36)37;3-2(4,5)1(6)7/h7,9-14,17,20,23-24,43H,3-6,8,15-16H2,1-2H3,(H,30,39)(H,31,40)(H,33,38)(H,36,37)(H,41,42);(H,6,7)/t20-,23-,24-;/m1./s1
Standard InChI Key: MZWSNHXLAFIRCI-MZKZWTLCSA-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: 599.64 | Molecular Weight (Monoisotopic): 599.2591 | AlogP: 2.03 | #Rotatable Bonds: 18 |
Polar Surface Area: 215.33 | Molecular Species: ACID | HBA: 8 | HBD: 6 |
#RO5 Violations: 2 | HBA (Lipinski): 14 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
CX Acidic pKa: 3.23 | CX Basic pKa: 2.26 | CX LogP: 2.20 | CX LogD: -3.33 |
Aromatic Rings: 2 | Heavy Atoms: 43 | QED Weighted: 0.05 | Np Likeness Score: -0.12 |
1. (2017) Hydroxy formamide derivatives and their use, |
Source(1):